Merge branch 'lammps:develop' into bond_react_fixes_aug23
This commit is contained in:
Jacob Gissinger
@ -110,6 +110,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
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ADDSYM(extract_variable);
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ADDSYM(extract_variable_datatype);
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ADDSYM(set_variable);
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ADDSYM(variable_info);
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ADDSYM(gather_atoms);
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ADDSYM(gather_atoms_concat);
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@ -106,7 +106,7 @@ typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
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typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
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#endif
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#define LAMMPSPLUGIN_ABI_VERSION 1
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#define LAMMPSPLUGIN_ABI_VERSION 2
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struct _liblammpsplugin {
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int abiversion;
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int has_exceptions;
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@ -127,7 +127,7 @@ struct _liblammpsplugin {
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void (*error)(void *, int, const char *);
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void (*file)(void *, char *);
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void (*file)(void *, const char *);
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char *(*command)(void *, const char *);
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void (*commands_list)(void *, int, const char **);
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void (*commands_string)(void *, const char *);
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@ -155,6 +155,7 @@ struct _liblammpsplugin {
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void *(*extract_variable)(void *, const char *, char *);
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int (*extract_variable_datatype)(void *, const char *);
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int (*set_variable)(void *, char *, char *);
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int (*variable_info)(void *, int, char *, int);
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void (*gather_atoms)(void *, const char *, int, int, void *);
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void (*gather_atoms_concat)(void *, const char *, int, int, void *);
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@ -16,6 +16,7 @@ neighbor 0.3 bin
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neigh_modify every 1 delay 0 check yes
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atom_style mdpd
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comm_modify vel yes
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region mdpd block -25 25 -10 10 -10 10 units box
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create_box 1 mdpd
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9
examples/PACKAGES/pace/README.md
Normal file
9
examples/PACKAGES/pace/README.md
Normal file
@ -0,0 +1,9 @@
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# This folder contains examples for pace in LAMMPS
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## Compute pace usage
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compute/latte_cell_0.data # lammps data file with C-H-O structure
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compute/latte_cell_0.xyz # xyz file with C-H-O structure
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compute/coupling_coefficients.yace # .yace file containing coupling coefficients (or ACE potential parameters)
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compute/in.compute # input file for calling `compute pace`
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294
examples/PACKAGES/pace/compute/coupling_coefficients.yace
Normal file
294
examples/PACKAGES/pace/compute/coupling_coefficients.yace
Normal file
@ -0,0 +1,294 @@
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elements: [H, N, O]
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E0: [0.000000, 0.000000, 0.000000]
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deltaSplineBins: 0.001000
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embeddings:
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0: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
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1: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
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2: {ndensity: 1, FS_parameters: [1.0, 1.0], npoti: FinnisSinclair, rho_core_cutoff: 100000, drho_core_cutoff: 250}
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bonds:
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[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}
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[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}
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[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}
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[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}
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[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}
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[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}
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[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}
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[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}
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[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}
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functions:
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0:
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [0], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
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||||
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [1], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
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- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [1], ls: [0], ms_combs: [0], ctildes: [1.0]}
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||||
- {mu0: 0, rank: 1, ndensity: 1, num_ms_combs: 1, mus: [2], ns: [2], ls: [0], ms_combs: [0], ctildes: [1.0]}
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||||
- {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]}
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||||
- {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]}
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- {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]}
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- {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]}
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- {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]}
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||||
- {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]}
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- {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]}
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- {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]}
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||||
- {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]}
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||||
- {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]}
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||||
- {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]}
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||||
- {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]}
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||||
- {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]}
|
||||
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 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: 19, mus: [0, 0, 0], 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: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 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]}
|
||||
- {mu0: 0, 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: 0, 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: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 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: 0, 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]}
|
||||
- {mu0: 0, 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: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], 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: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 1], 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: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 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: 0, 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: 0, 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]}
|
||||
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 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, 1, 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: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 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: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], 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, 1, 1], 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: 0, 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]}
|
||||
- {mu0: 0, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], 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: 0, 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: 0, 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: 0, 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: 0, 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: 0, 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: 0, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 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: 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]}
|
||||
- {mu0: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 1], 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: 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: 1, 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: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 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: 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: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], 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: 1, 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]}
|
||||
- {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 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: 1, 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]}
|
||||
- {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 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]}
|
||||
- {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], 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, 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: 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]}
|
||||
- {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 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: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], 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, 0, 1], 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: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 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: 1, 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: 1, 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]}
|
||||
- {mu0: 1, 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]}
|
||||
- {mu0: 1, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 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: 19, mus: [0, 0, 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: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 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: 1, 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: 1, 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: 1, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 1], 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: 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 1, 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: 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]}
|
||||
- {mu0: 2, 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]}
|
||||
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [1, 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]}
|
||||
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 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: [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]}
|
||||
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 0, 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: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], 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: [0, 1, 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: [0, 0, 1], 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: [0, 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: 9, mus: [0, 0, 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: [0, 0, 1], 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: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 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: 2, rank: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 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: 3, ndensity: 1, num_ms_combs: 19, mus: [0, 0, 0], 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, 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]}
|
||||
- {mu0: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [0, 1, 1], 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: [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: 2, rank: 3, ndensity: 1, num_ms_combs: 9, mus: [1, 1, 1], 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: [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
22
examples/PACKAGES/pace/compute/in.compute
Normal 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
172
examples/PACKAGES/pace/compute/latte_cell_0.data
Normal file
@ -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
163
examples/PACKAGES/pace/compute/latte_cell_0.xyz
Normal file
@ -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
81
examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.1
Normal file
@ -0,0 +1,81 @@
|
||||
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
81
examples/PACKAGES/pace/compute/log.5Dec23.compute.g++.4
Normal file
@ -0,0 +1,81 @@
|
||||
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
|
||||
@ -2,15 +2,15 @@
|
||||
dimension 2
|
||||
boundary p f p
|
||||
|
||||
units lj
|
||||
atom_style bond
|
||||
units lj
|
||||
atom_style bond
|
||||
atom_modify sort 0 1.
|
||||
bond_style harmonic
|
||||
pair_style none
|
||||
communicate single cutoff 2.0
|
||||
comm_modify cutoff 2.0
|
||||
|
||||
# geometry
|
||||
read_data data.pos
|
||||
read_data data.pos
|
||||
|
||||
#
|
||||
neighbor 1.0 nsq
|
||||
@ -43,4 +43,4 @@ thermo_modify temp MyTemp
|
||||
thermo 100
|
||||
|
||||
#
|
||||
run 2000000
|
||||
run 2000000
|
||||
|
||||
@ -0,0 +1,28 @@
|
||||
variable ibead uloop 99 pad
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify map yes
|
||||
boundary p p p
|
||||
pair_style lj/cut 9.5251
|
||||
read_data data.metalnpt${ibead}
|
||||
|
||||
pair_coeff * * 0.00965188 3.4
|
||||
pair_modify shift yes
|
||||
|
||||
mass 1 39.948
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 0.0 ${ibead}
|
||||
|
||||
fix 1 all pimd/langevin method nmpimd ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
|
||||
|
||||
thermo_style custom step temp f_1[*] vol press
|
||||
thermo 100
|
||||
thermo_modify norm no
|
||||
|
||||
# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz
|
||||
# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f"
|
||||
|
||||
run 1000
|
||||
@ -16,7 +16,7 @@ timestep 0.001
|
||||
|
||||
velocity all create 0.0 ${ibead}
|
||||
|
||||
fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
|
||||
fix 1 all pimd/langevin method pimd ensemble nvt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 taup 1.0 fixcom no
|
||||
|
||||
thermo_style custom step temp f_1[*] vol press
|
||||
thermo 100
|
||||
@ -1,2 +1,2 @@
|
||||
LAMMPS (28 Mar 2023)
|
||||
LAMMPS (3 Aug 2023)
|
||||
Running on 4 partitions of processors
|
||||
@ -1,5 +1,6 @@
|
||||
LAMMPS (28 Mar 2023)
|
||||
LAMMPS (3 Aug 2023)
|
||||
Processor partition = 0
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 99 pad
|
||||
|
||||
@ -29,10 +30,10 @@ timestep 0.001
|
||||
velocity all create 0.0 ${ibead}
|
||||
velocity all create 0.0 01
|
||||
|
||||
fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
|
||||
fix 1 all pimd/langevin method nmpimd ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
|
||||
|
||||
Initializing PIMD BZP barostat...
|
||||
The barostat mass is W = 2.3401256650800001e+01
|
||||
The barostat mass is W = 2.3401256650800001e+01
|
||||
|
||||
thermo_style custom step temp f_1[*] vol press
|
||||
thermo 100
|
||||
@ -43,14 +44,13 @@ thermo_modify norm no
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
|
||||
Initializing PI Langevin equation thermostat...
|
||||
Bead ID | omega | tau | c1 | c2
|
||||
0 0.00000000e+00 1.00000000e+00 9.99500125e-01 3.16148726e-02
|
||||
1 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01
|
||||
2 1.18509233e+02 4.21908054e-03 8.88243614e-01 4.59372705e-01
|
||||
3 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01
|
||||
PILE_L thermostat successfully initialized!
|
||||
Bead ID | omega | tau | c1 | c2
|
||||
0 0.00000000e+00 1.00000000e+00 9.99500125e-01 3.16148726e-02
|
||||
1 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01
|
||||
2 1.18509233e+02 4.21908054e-03 8.88243614e-01 4.59372705e-01
|
||||
3 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01
|
||||
PILE_L thermostat successfully initialized!
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
@ -66,31 +66,31 @@ Neighbor list info ...
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes
|
||||
Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] f_1[11] f_1[12] f_1[13] f_1[14] f_1[15] Volume Press
|
||||
0 0 0 0 -7.3046601 4.3005229 -21.877018 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -164.47373
|
||||
100 149.95804 3.8573359 0 -7.7921375 42.886648 -23.396327 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 -101.30374
|
||||
200 245.00113 6.3021074 0 -8.2639651 41.690123 -22.521598 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 112.22426
|
||||
300 300.57486 7.7316177 0 -8.2986331 43.180131 -21.755813 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 814.45889
|
||||
400 368.08438 9.4681493 0 -8.4800193 49.109699 -24.824142 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1202.0398
|
||||
500 419.32066 10.786088 0 -8.640773 45.427771 -22.825143 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 952.59748
|
||||
600 385.4127 9.9138817 0 -8.4356035 47.783726 -22.456104 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 676.62913
|
||||
700 360.14242 9.2638601 0 -8.2900275 42.626187 -20.571698 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 456.91446
|
||||
800 346.92167 8.923786 0 -8.0694169 45.160336 -21.885719 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 454.60123
|
||||
900 364.39442 9.3732334 0 -8.0415668 45.604542 -21.816625 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 499.75868
|
||||
1000 390.77042 10.051697 0 -8.1948009 45.264242 -22.833545 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 572.98799
|
||||
Loop time of 0.248186 on 1 procs for 1000 steps with 200 atoms
|
||||
0 0 0 0 -7.3046601 4.3005229 3.3062167 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -164.47373
|
||||
100 149.95804 3.8573359 0 -7.7921375 42.886648 2.9263894 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 -101.30374
|
||||
200 245.00113 6.3021074 0 -8.2639651 41.690123 3.1450717 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 112.22426
|
||||
300 300.57486 7.7316177 0 -8.2986331 43.180131 3.336518 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 814.45889
|
||||
400 368.08438 9.4681493 0 -8.4800193 49.109699 2.5694358 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1202.0398
|
||||
500 419.32066 10.786088 0 -8.640773 45.427771 3.0691855 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 952.59748
|
||||
600 385.4127 9.9138817 0 -8.4356035 47.783726 3.1614452 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 676.62913
|
||||
700 360.14242 9.2638601 0 -8.2900275 42.626187 3.6325468 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 456.91446
|
||||
800 346.92167 8.923786 0 -8.0694169 45.160336 3.3040415 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 454.60123
|
||||
900 364.39442 9.3732334 0 -8.0415668 45.604542 3.321315 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 499.75868
|
||||
1000 390.77042 10.051697 0 -8.1948009 45.264242 3.0670849 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 572.98799
|
||||
Loop time of 0.218442 on 1 procs for 1000 steps with 200 atoms
|
||||
|
||||
Performance: 348.126 ns/day, 0.069 hours/ns, 4029.238 timesteps/s, 805.848 katom-step/s
|
||||
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
Performance: 395.527 ns/day, 0.061 hours/ns, 4577.865 timesteps/s, 915.573 katom-step/s
|
||||
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.14541 | 0.14541 | 0.14541 | 0.0 | 58.59
|
||||
Neigh | 0.00099082 | 0.00099082 | 0.00099082 | 0.0 | 0.40
|
||||
Comm | 0.0039966 | 0.0039966 | 0.0039966 | 0.0 | 1.61
|
||||
Output | 0.00016346 | 0.00016346 | 0.00016346 | 0.0 | 0.07
|
||||
Modify | 0.096205 | 0.096205 | 0.096205 | 0.0 | 38.76
|
||||
Other | | 0.001425 | | | 0.57
|
||||
Pair | 0.11918 | 0.11918 | 0.11918 | 0.0 | 54.56
|
||||
Neigh | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.47
|
||||
Comm | 0.0046197 | 0.0046197 | 0.0046197 | 0.0 | 2.11
|
||||
Output | 0.0001329 | 0.0001329 | 0.0001329 | 0.0 | 0.06
|
||||
Modify | 0.092616 | 0.092616 | 0.092616 | 0.0 | 42.40
|
||||
Other | | 0.0008616 | | | 0.39
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,5 +1,6 @@
|
||||
LAMMPS (28 Mar 2023)
|
||||
LAMMPS (3 Aug 2023)
|
||||
Processor partition = 1
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 99 pad
|
||||
|
||||
@ -17,7 +18,7 @@ Reading data file ...
|
||||
200 atoms
|
||||
reading velocities ...
|
||||
200 velocities
|
||||
read_data CPU = 0.001 seconds
|
||||
read_data CPU = 0.002 seconds
|
||||
|
||||
pair_coeff * * 0.00965188 3.4
|
||||
pair_modify shift yes
|
||||
@ -29,10 +30,7 @@ timestep 0.001
|
||||
velocity all create 0.0 ${ibead}
|
||||
velocity all create 0.0 02
|
||||
|
||||
fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
|
||||
|
||||
Initializing PIMD BZP barostat...
|
||||
The barostat mass is W = 2.3401256650800001e+01
|
||||
fix 1 all pimd/langevin method nmpimd ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
|
||||
|
||||
thermo_style custom step temp f_1[*] vol press
|
||||
thermo 100
|
||||
@ -43,15 +41,6 @@ thermo_modify norm no
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
|
||||
Initializing PI Langevin equation thermostat...
|
||||
Bead ID | omega | tau | c1 | c2
|
||||
0 0.00000000e+00 1.00000000e+00 9.99500125e-01 3.16148726e-02
|
||||
1 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01
|
||||
2 1.18509233e+02 4.21908054e-03 8.88243614e-01 4.59372705e-01
|
||||
3 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01
|
||||
PILE_L thermostat successfully initialized!
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -66,31 +55,31 @@ Neighbor list info ...
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes
|
||||
Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] f_1[11] f_1[12] f_1[13] f_1[14] f_1[15] Volume Press
|
||||
0 0 0 11.920908 -7.3063682 4.3005229 -21.877018 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -167.65544
|
||||
100 483.61933 12.440028 11.405863 -7.7749671 42.886648 -23.396327 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 606.14668
|
||||
200 452.03836 11.627678 11.47094 -8.2534927 41.690123 -22.521598 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 583.5476
|
||||
300 470.25997 12.096389 11.739306 -8.3750153 43.180131 -21.755813 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 1152.6851
|
||||
400 459.46597 11.818737 12.502421 -8.5240576 49.109699 -24.824142 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1381.0251
|
||||
500 442.73121 11.388273 11.19396 -8.6488583 45.427771 -22.825143 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 1000.6119
|
||||
600 493.47034 12.693424 11.91335 -8.4625706 47.783726 -22.456104 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 904.52944
|
||||
700 470.04548 12.090871 10.348757 -8.278182 42.626187 -20.571698 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 715.22796
|
||||
800 458.04928 11.782296 11.152029 -8.0926613 45.160336 -21.885719 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 678.21261
|
||||
900 468.60547 12.05383 10.937315 -8.0319335 45.604542 -21.816625 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 735.24377
|
||||
1000 427.44192 10.99499 11.916587 -8.2229199 45.264242 -22.833545 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 637.98311
|
||||
Loop time of 0.248186 on 1 procs for 1000 steps with 200 atoms
|
||||
0 0 0 11.920908 -7.3063682 4.3005229 3.3062167 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -167.65544
|
||||
100 483.61933 12.440028 11.405863 -7.7749671 42.886648 2.9263894 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 606.14668
|
||||
200 452.03836 11.627678 11.47094 -8.2534927 41.690123 3.1450717 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 583.5476
|
||||
300 470.25997 12.096389 11.739306 -8.3750153 43.180131 3.336518 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 1152.6851
|
||||
400 459.46597 11.818737 12.502421 -8.5240576 49.109699 2.5694358 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1381.0251
|
||||
500 442.73121 11.388273 11.19396 -8.6488583 45.427771 3.0691855 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 1000.6119
|
||||
600 493.47034 12.693424 11.91335 -8.4625706 47.783726 3.1614452 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 904.52944
|
||||
700 470.04548 12.090871 10.348757 -8.278182 42.626187 3.6325468 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 715.22796
|
||||
800 458.04928 11.782296 11.152029 -8.0926613 45.160336 3.3040415 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 678.21261
|
||||
900 468.60547 12.05383 10.937315 -8.0319335 45.604542 3.321315 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 735.24377
|
||||
1000 427.44192 10.99499 11.916587 -8.2229199 45.264242 3.0670849 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 637.98311
|
||||
Loop time of 0.218435 on 1 procs for 1000 steps with 200 atoms
|
||||
|
||||
Performance: 348.126 ns/day, 0.069 hours/ns, 4029.238 timesteps/s, 805.848 katom-step/s
|
||||
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
Performance: 395.541 ns/day, 0.061 hours/ns, 4578.021 timesteps/s, 915.604 katom-step/s
|
||||
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.14654 | 0.14654 | 0.14654 | 0.0 | 59.04
|
||||
Neigh | 0.00099986 | 0.00099986 | 0.00099986 | 0.0 | 0.40
|
||||
Comm | 0.0041628 | 0.0041628 | 0.0041628 | 0.0 | 1.68
|
||||
Output | 0.00018019 | 0.00018019 | 0.00018019 | 0.0 | 0.07
|
||||
Modify | 0.094878 | 0.094878 | 0.094878 | 0.0 | 38.23
|
||||
Other | | 0.001424 | | | 0.57
|
||||
Pair | 0.11791 | 0.11791 | 0.11791 | 0.0 | 53.98
|
||||
Neigh | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.47
|
||||
Comm | 0.0035577 | 0.0035577 | 0.0035577 | 0.0 | 1.63
|
||||
Output | 0.00011003 | 0.00011003 | 0.00011003 | 0.0 | 0.05
|
||||
Modify | 0.09496 | 0.09496 | 0.09496 | 0.0 | 43.47
|
||||
Other | | 0.0008711 | | | 0.40
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,5 +1,6 @@
|
||||
LAMMPS (28 Mar 2023)
|
||||
LAMMPS (3 Aug 2023)
|
||||
Processor partition = 2
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 99 pad
|
||||
|
||||
@ -17,7 +18,7 @@ Reading data file ...
|
||||
200 atoms
|
||||
reading velocities ...
|
||||
200 velocities
|
||||
read_data CPU = 0.001 seconds
|
||||
read_data CPU = 0.002 seconds
|
||||
|
||||
pair_coeff * * 0.00965188 3.4
|
||||
pair_modify shift yes
|
||||
@ -29,10 +30,7 @@ timestep 0.001
|
||||
velocity all create 0.0 ${ibead}
|
||||
velocity all create 0.0 03
|
||||
|
||||
fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
|
||||
|
||||
Initializing PIMD BZP barostat...
|
||||
The barostat mass is W = 2.3401256650800001e+01
|
||||
fix 1 all pimd/langevin method nmpimd ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
|
||||
|
||||
thermo_style custom step temp f_1[*] vol press
|
||||
thermo 100
|
||||
@ -43,15 +41,6 @@ thermo_modify norm no
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
|
||||
Initializing PI Langevin equation thermostat...
|
||||
Bead ID | omega | tau | c1 | c2
|
||||
0 0.00000000e+00 1.00000000e+00 9.99500125e-01 3.16148726e-02
|
||||
1 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01
|
||||
2 1.18509233e+02 4.21908054e-03 8.88243614e-01 4.59372705e-01
|
||||
3 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01
|
||||
PILE_L thermostat successfully initialized!
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -66,31 +55,31 @@ Neighbor list info ...
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes
|
||||
Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] f_1[11] f_1[12] f_1[13] f_1[14] f_1[15] Volume Press
|
||||
0 0 0 10.862314 -7.320388 4.3005229 -21.877018 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -175.34503
|
||||
100 455.18121 11.708521 11.48472 -7.8033686 42.886648 -23.396327 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 526.41632
|
||||
200 460.81997 11.853566 10.817157 -8.2276485 41.690123 -22.521598 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 615.80924
|
||||
300 481.48652 12.385166 10.035423 -8.3866916 43.180131 -21.755813 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 1169.2917
|
||||
400 487.3584 12.536208 11.766522 -8.3643382 49.109699 -24.824142 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1574.1427
|
||||
500 446.36019 11.48162 12.144202 -8.680266 45.427771 -22.825143 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 979.68395
|
||||
600 500.3783 12.871115 11.075008 -8.47833 47.783726 -22.456104 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 912.39361
|
||||
700 435.40634 11.199857 10.923558 -8.3090105 42.626187 -20.571698 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 617.20857
|
||||
800 446.82793 11.493652 11.599712 -8.0900498 45.160336 -21.885719 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 652.13243
|
||||
900 448.28506 11.531133 12.130739 -8.0810557 45.604542 -21.816625 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 674.68073
|
||||
1000 440.94913 11.342433 10.765654 -8.1419484 45.264242 -22.833545 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 730.67128
|
||||
Loop time of 0.248185 on 1 procs for 1000 steps with 200 atoms
|
||||
0 0 0 10.862314 -7.320388 4.3005229 3.3062167 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -175.34503
|
||||
100 455.18121 11.708521 11.48472 -7.8033686 42.886648 2.9263894 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 526.41632
|
||||
200 460.81997 11.853566 10.817157 -8.2276485 41.690123 3.1450717 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 615.80924
|
||||
300 481.48652 12.385166 10.035423 -8.3866916 43.180131 3.336518 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 1169.2917
|
||||
400 487.3584 12.536208 11.766522 -8.3643382 49.109699 2.5694358 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1574.1427
|
||||
500 446.36019 11.48162 12.144202 -8.680266 45.427771 3.0691855 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 979.68395
|
||||
600 500.3783 12.871115 11.075008 -8.47833 47.783726 3.1614452 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 912.39361
|
||||
700 435.40634 11.199857 10.923558 -8.3090105 42.626187 3.6325468 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 617.20857
|
||||
800 446.82793 11.493652 11.599712 -8.0900498 45.160336 3.3040415 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 652.13243
|
||||
900 448.28506 11.531133 12.130739 -8.0810557 45.604542 3.321315 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 674.68073
|
||||
1000 440.94913 11.342433 10.765654 -8.1419484 45.264242 3.0670849 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 730.67128
|
||||
Loop time of 0.218435 on 1 procs for 1000 steps with 200 atoms
|
||||
|
||||
Performance: 348.128 ns/day, 0.069 hours/ns, 4029.259 timesteps/s, 805.852 katom-step/s
|
||||
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
Performance: 395.541 ns/day, 0.061 hours/ns, 4578.019 timesteps/s, 915.604 katom-step/s
|
||||
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.14702 | 0.14702 | 0.14702 | 0.0 | 59.24
|
||||
Neigh | 0.0010003 | 0.0010003 | 0.0010003 | 0.0 | 0.40
|
||||
Comm | 0.0039821 | 0.0039821 | 0.0039821 | 0.0 | 1.60
|
||||
Output | 0.00023527 | 0.00023527 | 0.00023527 | 0.0 | 0.09
|
||||
Modify | 0.094519 | 0.094519 | 0.094519 | 0.0 | 38.08
|
||||
Other | | 0.001427 | | | 0.58
|
||||
Pair | 0.12079 | 0.12079 | 0.12079 | 0.0 | 55.30
|
||||
Neigh | 0.0010224 | 0.0010224 | 0.0010224 | 0.0 | 0.47
|
||||
Comm | 0.0035478 | 0.0035478 | 0.0035478 | 0.0 | 1.62
|
||||
Output | 0.00010889 | 0.00010889 | 0.00010889 | 0.0 | 0.05
|
||||
Modify | 0.092098 | 0.092098 | 0.092098 | 0.0 | 42.16
|
||||
Other | | 0.0008684 | | | 0.40
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,5 +1,6 @@
|
||||
LAMMPS (28 Mar 2023)
|
||||
LAMMPS (3 Aug 2023)
|
||||
Processor partition = 3
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 99 pad
|
||||
|
||||
@ -29,10 +30,7 @@ timestep 0.001
|
||||
velocity all create 0.0 ${ibead}
|
||||
velocity all create 0.0 04
|
||||
|
||||
fix 1 all pimd/langevin ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
|
||||
|
||||
Initializing PIMD BZP barostat...
|
||||
The barostat mass is W = 2.3401256650800001e+01
|
||||
fix 1 all pimd/langevin method nmpimd ensemble npt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 iso 1.0 barostat BZP taup 1.0 fixcom no
|
||||
|
||||
thermo_style custom step temp f_1[*] vol press
|
||||
thermo 100
|
||||
@ -43,15 +41,6 @@ thermo_modify norm no
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
|
||||
Initializing PI Langevin equation thermostat...
|
||||
Bead ID | omega | tau | c1 | c2
|
||||
0 0.00000000e+00 1.00000000e+00 9.99500125e-01 3.16148726e-02
|
||||
1 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01
|
||||
2 1.18509233e+02 4.21908054e-03 8.88243614e-01 4.59372705e-01
|
||||
3 8.37986825e+01 5.96668092e-03 9.19616372e-01 3.92817678e-01
|
||||
PILE_L thermostat successfully initialized!
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
@ -66,31 +55,31 @@ Neighbor list info ...
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes
|
||||
Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] f_1[11] f_1[12] f_1[13] f_1[14] f_1[15] Volume Press
|
||||
0 0 0 10.794425 -7.3457072 4.3005229 -21.877018 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -191.02389
|
||||
100 426.01705 10.958338 12.206372 -7.8040582 42.886648 -23.396327 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 464.39271
|
||||
200 414.52703 10.662783 11.934129 -8.2331312 41.690123 -22.521598 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 502.87052
|
||||
300 424.85622 10.928478 11.681713 -8.357621 43.180131 -21.755813 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 1058.1162
|
||||
400 485.80103 12.496148 12.255827 -8.3658975 49.109699 -24.824142 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1570.2486
|
||||
500 462.99006 11.909386 11.187609 -8.6934698 45.427771 -22.825143 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 1014.2134
|
||||
600 465.24407 11.967366 11.168375 -8.4422887 47.783726 -22.456104 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 864.12413
|
||||
700 426.16111 10.962044 11.000011 -8.2855512 42.626187 -20.571698 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 614.76939
|
||||
800 454.53159 11.691811 10.834606 -8.0654281 45.160336 -21.885719 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 684.85907
|
||||
900 441.72064 11.362278 10.4492 -8.0786302 45.604542 -21.816625 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 659.68525
|
||||
1000 429.90929 11.058457 11.851933 -8.1578394 45.264242 -22.833545 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 698.73278
|
||||
Loop time of 0.248175 on 1 procs for 1000 steps with 200 atoms
|
||||
0 0 0 10.794425 -7.3457072 4.3005229 3.3062167 -8.7249482 2.9571502 -1743.5332 -698.49808 -172.07477 0 0 0.033460054 -0.37064378 4.216227 13402.228 -191.02389
|
||||
100 426.01705 10.958338 12.206372 -7.8040582 42.886648 2.9263894 -1.980193 2.954003 -1888.0547 -1648.7118 -332.0298 -0.099139345 0.11500091 0.033044702 -0.3701566 42.83112 13235.861 464.39271
|
||||
200 414.52703 10.662783 11.934129 -8.2331312 41.690123 3.1450717 -4.273021 2.9600599 -1906.2904 -1609.02 -265.94404 -0.20527926 0.49305948 0.031504957 -0.36829556 41.729191 12619.125 502.87052
|
||||
300 424.85622 10.928478 11.681713 -8.357621 43.180131 3.336518 -7.7032433 2.9714114 -1968.7685 290.49656 251.72564 -0.21935745 0.56300721 0.029467915 -0.36568855 43.236828 11803.2 1058.1162
|
||||
400 485.80103 12.496148 12.255827 -8.3658975 49.109699 2.5694358 2.9744597 2.9794185 -2335.993 1368.7398 570.03286 -0.028366234 0.0094148316 0.028338146 -0.36416383 49.028096 11350.678 1570.2486
|
||||
500 462.99006 11.909386 11.187609 -8.6934698 45.427771 3.0691855 16.22356 2.9684828 -2113.91 -272.84753 185.53392 0.091614289 0.098205455 0.028793585 -0.36478567 45.368325 11533.101 1014.2134
|
||||
600 465.24407 11.967366 11.168375 -8.4422887 47.783726 3.1614452 6.837575 2.967236 -2023.8117 -918.27943 -2.4106994 0.093360761 0.10198539 0.029589188 -0.36584873 47.725157 11851.775 864.12413
|
||||
700 426.16111 10.962044 11.000011 -8.2855512 42.626187 3.6325468 -5.7252564 2.9560528 -1806.9448 -1418.2247 -148.41657 0.075011202 0.065835696 0.030359455 -0.36685105 42.558523 12160.301 614.76939
|
||||
800 454.53159 11.691811 10.834606 -8.0654281 45.160336 3.3040415 -6.7745694 2.9575472 -1894.3641 -1329.3179 -136.42193 0.011114896 0.0014455064 0.030808183 -0.3674233 45.076543 12340.037 684.85907
|
||||
900 441.72064 11.362278 10.4492 -8.0786302 45.604542 3.321315 5.586068 2.9578604 -1890.4653 -1271.1107 -111.89061 -0.020285587 0.0048148677 0.030774258 -0.36738033 45.521594 12326.448 659.68525
|
||||
1000 429.90929 11.058457 11.851933 -8.1578394 45.264242 3.0670849 6.9260573 2.960122 -2007.6188 -1179.7125 -70.907567 -0.062733519 0.046047757 0.030329191 -0.36681215 45.191633 12148.179 698.73278
|
||||
Loop time of 0.218441 on 1 procs for 1000 steps with 200 atoms
|
||||
|
||||
Performance: 348.141 ns/day, 0.069 hours/ns, 4029.409 timesteps/s, 805.882 katom-step/s
|
||||
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
Performance: 395.530 ns/day, 0.061 hours/ns, 4577.899 timesteps/s, 915.580 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 | 0.14919 | 0.14919 | 0.14919 | 0.0 | 60.12
|
||||
Neigh | 0.00099112 | 0.00099112 | 0.00099112 | 0.0 | 0.40
|
||||
Comm | 0.0040992 | 0.0040992 | 0.0040992 | 0.0 | 1.65
|
||||
Output | 0.0001723 | 0.0001723 | 0.0001723 | 0.0 | 0.07
|
||||
Modify | 0.092299 | 0.092299 | 0.092299 | 0.0 | 37.19
|
||||
Other | | 0.00142 | | | 0.57
|
||||
Pair | 0.11655 | 0.11655 | 0.11655 | 0.0 | 53.35
|
||||
Neigh | 0.0010236 | 0.0010236 | 0.0010236 | 0.0 | 0.47
|
||||
Comm | 0.0035622 | 0.0035622 | 0.0035622 | 0.0 | 1.63
|
||||
Output | 0.0001071 | 0.0001071 | 0.0001071 | 0.0 | 0.05
|
||||
Modify | 0.096348 | 0.096348 | 0.096348 | 0.0 | 44.11
|
||||
Other | | 0.0008537 | | | 0.39
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -0,0 +1,2 @@
|
||||
LAMMPS (3 Aug 2023)
|
||||
Running on 4 partitions of processors
|
||||
@ -0,0 +1,103 @@
|
||||
LAMMPS (3 Aug 2023)
|
||||
Processor partition = 0
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 99 pad
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify map yes
|
||||
boundary p p p
|
||||
pair_style lj/cut 9.5251
|
||||
read_data data.metalnpt${ibead}
|
||||
read_data data.metalnpt01
|
||||
Reading data file ...
|
||||
orthogonal box = (-11.876697 -11.876697 -11.876697) to (11.876697 11.876697 11.876697)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
200 atoms
|
||||
reading velocities ...
|
||||
200 velocities
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_coeff * * 0.00965188 3.4
|
||||
pair_modify shift yes
|
||||
|
||||
mass 1 39.948
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 0.0 ${ibead}
|
||||
velocity all create 0.0 01
|
||||
|
||||
fix 1 all pimd/langevin method pimd ensemble nvt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 taup 1.0 fixcom no
|
||||
|
||||
thermo_style custom step temp f_1[*] vol press
|
||||
thermo 100
|
||||
thermo_modify norm no
|
||||
|
||||
# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz
|
||||
# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f"
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
|
||||
Initializing PI Langevin equation thermostat...
|
||||
Bead ID | omega | tau | c1 | c2
|
||||
0 5.92546167e+01 1.00000000e+00 9.99500125e-01 3.16148726e-02
|
||||
1 5.92546167e+01 1.00000000e+00 9.99500125e-01 3.16148726e-02
|
||||
2 5.92546167e+01 1.00000000e+00 9.99500125e-01 3.16148726e-02
|
||||
3 5.92546167e+01 1.00000000e+00 9.99500125e-01 3.16148726e-02
|
||||
PILE_L thermostat successfully initialized!
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 11.5251
|
||||
ghost atom cutoff = 11.5251
|
||||
binsize = 5.76255, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes
|
||||
Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] Volume Press
|
||||
0 0 0 8.8893303 -7.3046601 4.3005229 3.3062167 0 0 -1743.5332 0 0 13402.228 -164.47373
|
||||
100 248.24141 6.3854564 4.1458616 -7.7546467 9.6829291 3.3062167 0 0 -1743.5332 0.00061164884 127.22547 13402.228 26.894568
|
||||
200 346.2569 8.9066861 2.6427185 -7.8943744 14.016847 3.3062167 0 0 -1743.5332 0.00088274242 177.45909 13402.228 91.225638
|
||||
300 217.65314 5.5986414 7.0223362 -7.788449 18.162833 3.3062167 0 0 -1743.5332 0.00054181173 111.54876 13402.228 -125.00786
|
||||
400 266.83825 6.8638187 6.2507813 -7.7241546 21.628032 3.3062167 0 0 -1743.5332 0.0007209203 136.75648 13402.228 21.104834
|
||||
500 342.40379 8.8075736 5.1959052 -7.7020799 25.668758 3.3062167 0 0 -1743.5332 0.00087137898 175.48435 13402.228 208.60351
|
||||
600 280.37754 7.2120867 8.0025846 -7.5954127 28.570788 3.3062167 0 0 -1743.5332 0.00072432598 143.69546 13402.228 162.09838
|
||||
700 377.11625 9.700474 6.0049074 -7.5861377 30.034627 3.3062167 0 0 -1743.5332 0.00092377441 193.27472 13402.228 389.35575
|
||||
800 378.36221 9.7325237 6.1704761 -7.6170017 31.447502 3.3062167 0 0 -1743.5332 0.00097254954 193.91329 13402.228 387.71781
|
||||
900 271.99864 6.9965581 9.037081 -7.4781664 32.906719 3.3062167 0 0 -1743.5332 0.00074024142 139.40121 13402.228 266.3664
|
||||
1000 362.4753 9.3238683 8.0266514 -7.4835536 34.914285 3.3062167 0 0 -1743.5332 0.00088800624 185.77114 13402.228 433.67079
|
||||
Loop time of 0.166656 on 1 procs for 1000 steps with 200 atoms
|
||||
|
||||
Performance: 518.435 ns/day, 0.046 hours/ns, 6000.401 timesteps/s, 1.200 Matom-step/s
|
||||
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10478 | 0.10478 | 0.10478 | 0.0 | 62.87
|
||||
Neigh | 0.00096007 | 0.00096007 | 0.00096007 | 0.0 | 0.58
|
||||
Comm | 0.0035065 | 0.0035065 | 0.0035065 | 0.0 | 2.10
|
||||
Output | 0.0001037 | 0.0001037 | 0.0001037 | 0.0 | 0.06
|
||||
Modify | 0.056454 | 0.056454 | 0.056454 | 0.0 | 33.87
|
||||
Other | | 0.0008515 | | | 0.51
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1360 ave 1360 max 1360 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 9544 ave 9544 max 9544 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 9544
|
||||
Ave neighs/atom = 47.72
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -0,0 +1,95 @@
|
||||
LAMMPS (3 Aug 2023)
|
||||
Processor partition = 1
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 99 pad
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify map yes
|
||||
boundary p p p
|
||||
pair_style lj/cut 9.5251
|
||||
read_data data.metalnpt${ibead}
|
||||
read_data data.metalnpt02
|
||||
Reading data file ...
|
||||
orthogonal box = (-11.876697 -11.876697 -11.876697) to (11.876697 11.876697 11.876697)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
200 atoms
|
||||
reading velocities ...
|
||||
200 velocities
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_coeff * * 0.00965188 3.4
|
||||
pair_modify shift yes
|
||||
|
||||
mass 1 39.948
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 0.0 ${ibead}
|
||||
velocity all create 0.0 02
|
||||
|
||||
fix 1 all pimd/langevin method pimd ensemble nvt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 taup 1.0 fixcom no
|
||||
|
||||
thermo_style custom step temp f_1[*] vol press
|
||||
thermo 100
|
||||
thermo_modify norm no
|
||||
|
||||
# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz
|
||||
# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f"
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 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 = 11.5251
|
||||
ghost atom cutoff = 11.5251
|
||||
binsize = 5.76255, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes
|
||||
Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] Volume Press
|
||||
0 0 0 8.4854554 -7.3063682 4.3005229 3.3062167 0 0 -1743.5332 0 0 13402.228 -167.65544
|
||||
100 231.55472 5.9562285 3.9188988 -7.7552569 9.6829291 3.3062167 0 0 -1743.5332 0.00061164884 127.22547 13402.228 -9.7693407
|
||||
200 366.33366 9.423116 2.3606144 -7.8893287 14.016847 3.3062167 0 0 -1743.5332 0.00088274242 177.45909 13402.228 131.05061
|
||||
300 213.74457 5.4981021 6.4391043 -7.7947526 18.162833 3.3062167 0 0 -1743.5332 0.00054181173 111.54876 13402.228 -136.92734
|
||||
400 273.60832 7.0379636 5.6777233 -7.7709858 21.628032 3.3062167 0 0 -1743.5332 0.0007209203 136.75648 13402.228 -0.14681392
|
||||
500 338.99655 8.7199299 5.4335645 -7.7194465 25.668758 3.3062167 0 0 -1743.5332 0.00087137898 175.48435 13402.228 190.1705
|
||||
600 298.58126 7.6803369 7.2512164 -7.5741948 28.570788 3.3062167 0 0 -1743.5332 0.00072432598 143.69546 13402.228 226.78095
|
||||
700 352.53291 9.0681226 5.4845895 -7.5875298 30.034627 3.3062167 0 0 -1743.5332 0.00092377441 193.27472 13402.228 335.39327
|
||||
800 389.70585 10.024313 5.143907 -7.6218106 31.447502 3.3062167 0 0 -1743.5332 0.00097254954 193.91329 13402.228 409.36108
|
||||
900 285.3019 7.3387547 7.6228894 -7.5140003 32.906719 3.3062167 0 0 -1743.5332 0.00074024142 139.40121 13402.228 266.93105
|
||||
1000 345.35667 8.8835299 6.9652602 -7.5180013 34.914285 3.3062167 0 0 -1743.5332 0.00088800624 185.77114 13402.228 368.83819
|
||||
Loop time of 0.16666 on 1 procs for 1000 steps with 200 atoms
|
||||
|
||||
Performance: 518.420 ns/day, 0.046 hours/ns, 6000.230 timesteps/s, 1.200 Matom-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 | 0.10798 | 0.10798 | 0.10798 | 0.0 | 64.79
|
||||
Neigh | 0.00097784 | 0.00097784 | 0.00097784 | 0.0 | 0.59
|
||||
Comm | 0.0035304 | 0.0035304 | 0.0035304 | 0.0 | 2.12
|
||||
Output | 8.5625e-05 | 8.5625e-05 | 8.5625e-05 | 0.0 | 0.05
|
||||
Modify | 0.05322 | 0.05322 | 0.05322 | 0.0 | 31.93
|
||||
Other | | 0.0008694 | | | 0.52
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1360 ave 1360 max 1360 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 9552 ave 9552 max 9552 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 9552
|
||||
Ave neighs/atom = 47.76
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -0,0 +1,95 @@
|
||||
LAMMPS (3 Aug 2023)
|
||||
Processor partition = 2
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 99 pad
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify map yes
|
||||
boundary p p p
|
||||
pair_style lj/cut 9.5251
|
||||
read_data data.metalnpt${ibead}
|
||||
read_data data.metalnpt03
|
||||
Reading data file ...
|
||||
orthogonal box = (-11.876697 -11.876697 -11.876697) to (11.876697 11.876697 11.876697)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
200 atoms
|
||||
reading velocities ...
|
||||
200 velocities
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_coeff * * 0.00965188 3.4
|
||||
pair_modify shift yes
|
||||
|
||||
mass 1 39.948
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 0.0 ${ibead}
|
||||
velocity all create 0.0 03
|
||||
|
||||
fix 1 all pimd/langevin method pimd ensemble nvt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 taup 1.0 fixcom no
|
||||
|
||||
thermo_style custom step temp f_1[*] vol press
|
||||
thermo 100
|
||||
thermo_modify norm no
|
||||
|
||||
# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz
|
||||
# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f"
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 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 = 11.5251
|
||||
ghost atom cutoff = 11.5251
|
||||
binsize = 5.76255, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes
|
||||
Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] Volume Press
|
||||
0 0 0 8.4016332 -7.320388 4.3005229 3.3062167 0 0 -1743.5332 0 0 13402.228 -175.34503
|
||||
100 235.06814 6.0466034 4.1185166 -7.7660023 9.6829291 3.3062167 0 0 -1743.5332 0.00061164884 127.22547 13402.228 -7.6578222
|
||||
200 341.9927 8.7969992 2.7767151 -7.9109058 14.016847 3.3062167 0 0 -1743.5332 0.00088274242 177.45909 13402.228 69.587081
|
||||
300 206.29873 5.3065745 7.3388955 -7.7440046 18.162833 3.3062167 0 0 -1743.5332 0.00054181173 111.54876 13402.228 -118.3143
|
||||
400 305.56268 7.8599181 5.7681208 -7.7110516 21.628032 3.3062167 0 0 -1743.5332 0.0007209203 136.75648 13402.228 107.63706
|
||||
500 313.47536 8.0634543 5.5086382 -7.7030371 25.668758 3.3062167 0 0 -1743.5332 0.00087137898 175.48435 13402.228 145.14899
|
||||
600 258.53638 6.6502715 8.1299001 -7.6530176 28.570788 3.3062167 0 0 -1743.5332 0.00072432598 143.69546 13402.228 92.36234
|
||||
700 357.63679 9.1994085 6.539048 -7.6186515 30.034627 3.3062167 0 0 -1743.5332 0.00092377441 193.27472 13402.228 329.17147
|
||||
800 391.32883 10.066061 5.7809035 -7.6148923 31.447502 3.3062167 0 0 -1743.5332 0.00097254954 193.91329 13402.228 415.13205
|
||||
900 308.61185 7.9383512 8.9544585 -7.4803275 32.906719 3.3062167 0 0 -1743.5332 0.00074024142 139.40121 13402.228 341.46691
|
||||
1000 317.70376 8.1722204 7.3013798 -7.4667312 34.914285 3.3062167 0 0 -1743.5332 0.00088800624 185.77114 13402.228 352.92253
|
||||
Loop time of 0.16666 on 1 procs for 1000 steps with 200 atoms
|
||||
|
||||
Performance: 518.420 ns/day, 0.046 hours/ns, 6000.235 timesteps/s, 1.200 Matom-step/s
|
||||
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10509 | 0.10509 | 0.10509 | 0.0 | 63.06
|
||||
Neigh | 0.00096379 | 0.00096379 | 0.00096379 | 0.0 | 0.58
|
||||
Comm | 0.0035557 | 0.0035557 | 0.0035557 | 0.0 | 2.13
|
||||
Output | 7.8072e-05 | 7.8072e-05 | 7.8072e-05 | 0.0 | 0.05
|
||||
Modify | 0.05611 | 0.05611 | 0.05611 | 0.0 | 33.67
|
||||
Other | | 0.0008601 | | | 0.52
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1364 ave 1364 max 1364 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 9545 ave 9545 max 9545 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 9545
|
||||
Ave neighs/atom = 47.725
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -0,0 +1,95 @@
|
||||
LAMMPS (3 Aug 2023)
|
||||
Processor partition = 3
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
variable ibead uloop 99 pad
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify map yes
|
||||
boundary p p p
|
||||
pair_style lj/cut 9.5251
|
||||
read_data data.metalnpt${ibead}
|
||||
read_data data.metalnpt04
|
||||
Reading data file ...
|
||||
orthogonal box = (-11.876697 -11.876697 -11.876697) to (11.876697 11.876697 11.876697)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
200 atoms
|
||||
reading velocities ...
|
||||
200 velocities
|
||||
read_data CPU = 0.001 seconds
|
||||
|
||||
pair_coeff * * 0.00965188 3.4
|
||||
pair_modify shift yes
|
||||
|
||||
mass 1 39.948
|
||||
|
||||
timestep 0.001
|
||||
|
||||
velocity all create 0.0 ${ibead}
|
||||
velocity all create 0.0 04
|
||||
|
||||
fix 1 all pimd/langevin method pimd ensemble nvt integrator obabo thermostat PILE_L 1234 tau 1.0 temp 113.15 taup 1.0 fixcom no
|
||||
|
||||
thermo_style custom step temp f_1[*] vol press
|
||||
thermo 100
|
||||
thermo_modify norm no
|
||||
|
||||
# dump dcd all custom 100 ${ibead}.dcd id type xu yu zu vx vy vz ix iy iz fx fy fz
|
||||
# dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f"
|
||||
|
||||
run 1000
|
||||
Generated 0 of 0 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 = 11.5251
|
||||
ghost atom cutoff = 11.5251
|
||||
binsize = 5.76255, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.121 | 3.121 | 3.121 Mbytes
|
||||
Step Temp f_1[1] f_1[2] f_1[3] f_1[4] f_1[5] f_1[6] f_1[7] f_1[8] f_1[9] f_1[10] Volume Press
|
||||
0 0 0 7.8012276 -7.3457072 4.3005229 3.3062167 0 0 -1743.5332 0 0 13402.228 -191.02389
|
||||
100 241.19035 6.2040835 3.9473764 -7.7641902 9.6829291 3.3062167 0 0 -1743.5332 0.00061164884 127.22547 13402.228 3.5720518
|
||||
200 325.21166 8.3653443 2.3529831 -7.9137212 14.016847 3.3062167 0 0 -1743.5332 0.00088274242 177.45909 13402.228 33.184125
|
||||
300 209.19735 5.381135 6.7063061 -7.801056 18.162833 3.3062167 0 0 -1743.5332 0.00054181173 111.54876 13402.228 -154.10632
|
||||
400 280.84513 7.2241142 5.8838331 -7.7320495 21.628032 3.3062167 0 0 -1743.5332 0.0007209203 136.75648 13402.228 45.624285
|
||||
500 367.15726 9.4443014 5.2842629 -7.6643085 25.668758 3.3062167 0 0 -1743.5332 0.00087137898 175.48435 13402.228 283.59979
|
||||
600 294.68254 7.5800508 6.5104311 -7.6234652 28.570788 3.3062167 0 0 -1743.5332 0.00072432598 143.69546 13402.228 183.09906
|
||||
700 356.64514 9.1739005 5.2769462 -7.6204507 30.034627 3.3062167 0 0 -1743.5332 0.00092377441 193.27472 13402.228 334.31754
|
||||
800 360.77353 9.2800941 5.7976264 -7.6946985 31.447502 3.3062167 0 0 -1743.5332 0.00097254954 193.91329 13402.228 299.62001
|
||||
900 291.14241 7.4889889 7.5124196 -7.5102882 32.906719 3.3062167 0 0 -1743.5332 0.00074024142 139.40121 13402.228 277.94834
|
||||
1000 362.48694 9.3241677 6.8711151 -7.4856221 34.914285 3.3062167 0 0 -1743.5332 0.00088800624 185.77114 13402.228 428.98682
|
||||
Loop time of 0.166662 on 1 procs for 1000 steps with 200 atoms
|
||||
|
||||
Performance: 518.414 ns/day, 0.046 hours/ns, 6000.167 timesteps/s, 1.200 Matom-step/s
|
||||
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10817 | 0.10817 | 0.10817 | 0.0 | 64.90
|
||||
Neigh | 0.00096402 | 0.00096402 | 0.00096402 | 0.0 | 0.58
|
||||
Comm | 0.0044991 | 0.0044991 | 0.0044991 | 0.0 | 2.70
|
||||
Output | 8.5449e-05 | 8.5449e-05 | 8.5449e-05 | 0.0 | 0.05
|
||||
Modify | 0.052066 | 0.052066 | 0.052066 | 0.0 | 31.24
|
||||
Other | | 0.00088 | | | 0.53
|
||||
|
||||
Nlocal: 200 ave 200 max 200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1368 ave 1368 max 1368 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 9541 ave 9541 max 9541 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 9541
|
||||
Ave neighs/atom = 47.705
|
||||
Neighbor list builds = 4
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -1 +1,3 @@
|
||||
mpirun -np 4 $LMP -in in.lmp -p 4x1 -log log -screen screen
|
||||
mpirun -np 4 $LMP -in in.langevin.metal -p 4x1 -log log.langevin.metal -screen screen
|
||||
mpirun -np 4 $LMP -in in.pimd-langevin.metal -p 4x1 -log log.pimd-langevin.metal -screen screen
|
||||
|
||||
|
||||
33
examples/PACKAGES/qtb/methane_qbmsst/in.methane_qbmsst
Normal file
33
examples/PACKAGES/qtb/methane_qbmsst/in.methane_qbmsst
Normal file
@ -0,0 +1,33 @@
|
||||
## This script first uses fix qtb to equilibrate liquid methane to an initial state with quantum nuclear correction and then simulate shock induced chemical reactions through the quantum thermal bath multi-scale shock technique
|
||||
#The default system size may take a while to run you can change to a smaller size
|
||||
variable x_rep equal 5 #x-direction replication number
|
||||
variable y_rep equal 5 #y-direction replication number
|
||||
variable z_rep equal 10 #z-direction replication number
|
||||
variable temperature equal 110.0 #Target quantum temperature (K in real units)
|
||||
variable delta_t equal 0.25 #MD timestep length (fs in real units)
|
||||
variable damp_qtb equal 200 #1/gamma where gamma is the friction coefficient in quantum thermal bath (fs in real units)
|
||||
variable v_msst equal 0.122 #Shock velocity (Angstrom/fs in metal units)
|
||||
variable q_msst equal 25.0 #Box mass-like parameter in the MSST (mass^2/length^4, where mass=grams/mole and length=Angstrom in real units)
|
||||
variable mu_msst equal 0.9 #Artificial viscosity in the MSST (mass/length/time, where mass=grams/mole, length=Angstrom and time=fs in real units)
|
||||
variable tscale_msst equal 0.01 #Temperature reduction parameter in the MSST (unitless)
|
||||
variable eta_qbmsst equal 1.0 #Coupling constant between the shock and the quantum thermal bath (unitless constant)
|
||||
|
||||
|
||||
##The included part first constructs a liquid methane structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
|
||||
include methane_qtb.mod
|
||||
|
||||
|
||||
##Shock compression with quantum nuclear corrections
|
||||
reset_timestep 0
|
||||
fix shock all qbmsst z ${v_msst} q ${q_msst} mu ${mu_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix_modify shock energy yes
|
||||
variable dhug equal f_shock[1]
|
||||
variable dray equal f_shock[2]
|
||||
variable lgr_vel equal f_shock[3]
|
||||
variable lgr_pos equal f_shock[4]
|
||||
variable T_qm equal f_shock[5] #Temperature with quantum nuclear correction
|
||||
thermo_style custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
|
||||
thermo 20
|
||||
timestep ${delta_t}
|
||||
#restart 1000 restart
|
||||
run 500
|
||||
@ -0,0 +1,280 @@
|
||||
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
|
||||
## This script first uses fix qtb to equilibrate liquid methane to an initial state with quantum nuclear correction and then simulate shock induced chemical reactions through the quantum thermal bath multi-scale shock technique
|
||||
#The default system size may take a while to run you can change to a smaller size
|
||||
variable x_rep equal 5 #x-direction replication number
|
||||
variable y_rep equal 5 #y-direction replication number
|
||||
variable z_rep equal 10 #z-direction replication number
|
||||
variable temperature equal 110.0 #Target quantum temperature (K in real units)
|
||||
variable delta_t equal 0.25 #MD timestep length (fs in real units)
|
||||
variable damp_qtb equal 200 #1/gamma where gamma is the friction coefficient in quantum thermal bath (fs in real units)
|
||||
variable v_msst equal 0.122 #Shock velocity (Angstrom/fs in metal units)
|
||||
variable q_msst equal 25.0 #Box mass-like parameter in the MSST (mass^2/length^4, where mass=grams/mole and length=Angstrom in real units)
|
||||
variable mu_msst equal 0.9 #Artificial viscosity in the MSST (mass/length/time, where mass=grams/mole, length=Angstrom and time=fs in real units)
|
||||
variable tscale_msst equal 0.01 #Temperature reduction parameter in the MSST (unitless)
|
||||
variable eta_qbmsst equal 1.0 #Coupling constant between the shock and the quantum thermal bath (unitless constant)
|
||||
|
||||
|
||||
##The included part first constructs a liquid methane structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
|
||||
include methane_qtb.mod
|
||||
## This script first constructs a liquid methane structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
|
||||
|
||||
|
||||
## This part defines units, methane structure, and atomic information
|
||||
#General
|
||||
units real
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
|
||||
#Lattice
|
||||
lattice custom 1.0 a1 3.9783624 0 0 a2 0 3.9783624 0 a3 0 0 3.9783624 basis 0.5 0.5 0.5 basis 0.663 0.663 0.663 basis 0.337 0.337 0.663 basis 0.663 0.337 0.337 basis 0.337 0.663 0.337
|
||||
Lattice spacing in x,y,z = 3.9783624 3.9783624 3.9783624
|
||||
|
||||
#Computational Cell
|
||||
region simbox block 0 3.9783624 0 3.9783624 0 3.9783624 units box
|
||||
create_box 2 simbox
|
||||
Created orthogonal box = (0 0 0) to (3.9783624 3.9783624 3.9783624)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box basis 1 1 basis 2 2 basis 3 2 basis 4 2 basis 5 2
|
||||
Created 5 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (3.9783624 3.9783624 3.9783624)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
replicate ${x_rep} ${y_rep} ${z_rep}
|
||||
replicate 5 ${y_rep} ${z_rep}
|
||||
replicate 5 5 ${z_rep}
|
||||
replicate 5 5 10
|
||||
Replication is creating a 5x5x10 = 250 times larger system...
|
||||
orthogonal box = (0 0 0) to (19.891812 19.891812 39.783624)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
1250 atoms
|
||||
replicate CPU = 0.000 seconds
|
||||
|
||||
#Atomic Information
|
||||
mass 1 12.011150
|
||||
mass 2 1.007970
|
||||
|
||||
|
||||
## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax"
|
||||
#Pair Potentials
|
||||
pair_style reaxff NULL
|
||||
pair_coeff * * ffield.reax C H
|
||||
fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reaxff
|
||||
|
||||
#Neighbor Style
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
|
||||
## This part equilibrates liquid methane to a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects
|
||||
#Initialization
|
||||
velocity all create ${temperature} 93 dist gaussian sum no mom yes rot yes loop all
|
||||
velocity all create 110 93 dist gaussian sum no mom yes rot yes loop all
|
||||
|
||||
#Setup output
|
||||
thermo_style custom step temp press etotal vol
|
||||
thermo 20
|
||||
|
||||
#Colored thermal bath
|
||||
fix scapegoat_qtb all nve #NVE does the time integration
|
||||
fix methane_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50 #Change f_max if your Debye frequency is higher
|
||||
fix methane_qtb all qtb temp 110 damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50
|
||||
fix methane_qtb all qtb temp 110 damp 200 seed 35082 f_max 0.3 N_f 50
|
||||
timestep ${delta_t}
|
||||
timestep 0.25
|
||||
run 500 #500 fs
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
number = {4--5},
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 10 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 4 4 7
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reaxff, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: full/ghost/bin/3d
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 201.3 | 201.3 | 201.3 Mbytes
|
||||
Step Temp Press TotEng Volume
|
||||
0 110 -15717.706 -110869.31 15741.751
|
||||
20 133.92166 8773.5364 -110569.51 15741.751
|
||||
40 184.43244 -12136.835 -110378.92 15741.751
|
||||
60 203.58164 6527.2188 -110190.9 15741.751
|
||||
80 183.0518 -9667.6163 -110095.24 15741.751
|
||||
100 236.07378 4393.5089 -109905.8 15741.751
|
||||
120 226.94599 -5612.6845 -109708.46 15741.751
|
||||
140 249.34156 988.50573 -109631.88 15741.751
|
||||
160 255.08331 -1397.98 -109469.09 15741.751
|
||||
180 281.64743 -1682.598 -109285.53 15741.751
|
||||
200 303.76929 2594.8345 -109206.84 15741.751
|
||||
220 311.6547 -4566.4307 -109053.21 15741.751
|
||||
240 350.68316 5132.0272 -108918.26 15741.751
|
||||
260 347.11102 -6078.5078 -108828.31 15741.751
|
||||
280 366.56298 6373.2426 -108694.64 15741.751
|
||||
300 393.62524 -6438.9321 -108521.5 15741.751
|
||||
320 403.64821 5946.6873 -108487.83 15741.751
|
||||
340 406.12883 -5053.5592 -108331.25 15741.751
|
||||
360 450.60139 4323.0942 -108185.06 15741.751
|
||||
380 429.46056 -3317.8604 -108146.84 15741.751
|
||||
400 448.11876 3264.6165 -108048.01 15741.751
|
||||
420 485.98657 -3047.3542 -107882.88 15741.751
|
||||
440 463.23761 3088.3325 -107853.09 15741.751
|
||||
460 504.27223 -1966.5888 -107689.56 15741.751
|
||||
480 515.66783 2915.6322 -107550.83 15741.751
|
||||
500 516.26369 -1733.2701 -107498.06 15741.751
|
||||
Loop time of 41.4818 on 1 procs for 500 steps with 1250 atoms
|
||||
|
||||
Performance: 0.260 ns/day, 92.182 hours/ns, 12.053 timesteps/s, 15.067 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 | 30.707 | 30.707 | 30.707 | 0.0 | 74.03
|
||||
Neigh | 2.2815 | 2.2815 | 2.2815 | 0.0 | 5.50
|
||||
Comm | 0.023963 | 0.023963 | 0.023963 | 0.0 | 0.06
|
||||
Output | 0.00073327 | 0.00073327 | 0.00073327 | 0.0 | 0.00
|
||||
Modify | 8.4653 | 8.4653 | 8.4653 | 0.0 | 20.41
|
||||
Other | | 0.00334 | | | 0.01
|
||||
|
||||
Nlocal: 1250 ave 1250 max 1250 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 8444 ave 8444 max 8444 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 601915 ave 601915 max 601915 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 601915
|
||||
Ave neighs/atom = 481.532
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds not checked
|
||||
unfix methane_qtb
|
||||
unfix scapegoat_qtb
|
||||
|
||||
|
||||
##Shock compression with quantum nuclear corrections
|
||||
reset_timestep 0
|
||||
fix shock all qbmsst z ${v_msst} q ${q_msst} mu ${mu_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q ${q_msst} mu ${mu_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu ${mu_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu 0.9 tscale ${tscale_msst} damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 f_max 0.3 N_f 50 seed 35082 eta 1 beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 f_max 0.3 N_f 50 seed 35082 eta 1 beta 400 T_init 110
|
||||
QBMSST parameters:
|
||||
Shock in z direction
|
||||
Cell mass-like parameter qmass (units of mass^2/length^4) = 2.50000e+01
|
||||
Shock velocity = 1.22000e-01
|
||||
Artificial viscosity (units of mass/length/time) = 9.00000e-01
|
||||
Initial pressure calculated on first step
|
||||
Initial volume calculated on first step
|
||||
Initial energy calculated on first step
|
||||
fix_modify shock energy yes
|
||||
variable dhug equal f_shock[1]
|
||||
variable dray equal f_shock[2]
|
||||
variable lgr_vel equal f_shock[3]
|
||||
variable lgr_pos equal f_shock[4]
|
||||
variable T_qm equal f_shock[5] #Temperature with quantum nuclear correction
|
||||
thermo_style custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
|
||||
thermo 20
|
||||
timestep ${delta_t}
|
||||
timestep 0.25
|
||||
#restart 1000 restart
|
||||
run 500
|
||||
Fix QBMSST v0 = 1.57418e+04
|
||||
Fix QBMSST p0 = -3.03801e+03
|
||||
Fix QBMSST e0 = to be -1.07498e+05
|
||||
Fix QBMSST initial strain rate of -1.02043e-04 established by reducing temperature by factor of 1.00000e-02
|
||||
Per MPI rank memory allocation (min/avg/max) = 201.4 | 201.4 | 201.4 Mbytes
|
||||
Step v_T_qm Press TotEng Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos
|
||||
0 110 -1789.091 -107498.06 15741.751 19.891812 19.891812 39.783624 -3095.1546 1.9543098e-12 -57.148468 0 0
|
||||
20 110 313.41128 -107231.57 15733.908 19.891812 19.891812 39.763803 1026.815 -35.805172 3755.1834 6.0783853e-05 -0.60983919
|
||||
40 110 1248.5771 -107106.23 15726.494 19.891812 19.891812 39.745066 -277.53233 -52.672766 2158.1479 0.00011824041 -1.219383
|
||||
60 110 -944.55947 -107017.75 15719.482 19.891812 19.891812 39.727345 1006.8843 -64.550247 3165.7346 0.00017258388 -1.8286479
|
||||
80 110 2164.646 -107053.82 15712.848 19.891812 19.891812 39.710579 686.99949 -59.728513 2583.9345 0.00022399951 -2.4376489
|
||||
100 110 -332.40946 -106996.04 15706.579 19.891812 19.891812 39.694734 1555.274 -67.472889 3204.6947 0.00027258815 -3.0464001
|
||||
120 110 2556.8172 -106828.33 15700.655 19.891812 19.891812 39.679765 -1406.2492 -90.123866 9.330762 0.00031849257 -3.6549157
|
||||
140 110 -649.1633 -106851.95 15695.029 19.891812 19.891812 39.665545 3704.8784 -86.742267 4898.3193 0.00036209988 -4.2632077
|
||||
160 110 2301.4774 -106787.04 15689.738 19.891812 19.891812 39.652174 -893.31294 -95.690383 91.247096 0.00040310452 -4.8712886
|
||||
180 110 -701.59672 -106639.61 15684.711 19.891812 19.891812 39.63947 3211.2065 -115.27944 3997.3199 0.00044206086 -5.47917
|
||||
200 110 3857.6228 -106696.51 15679.975 19.891812 19.891812 39.627501 -1722.9124 -107.93584 -1123.778 0.00047876602 -6.0868625
|
||||
220 110 -1057.1346 -106590.95 15675.462 19.891812 19.891812 39.616094 3285.0876 -121.80821 3706.0326 0.00051374575 -6.6943761
|
||||
240 110 2748.5299 -106428.9 15671.216 19.891812 19.891812 39.605364 172.15717 -143.78629 425.48974 0.00054664912 -7.3017201
|
||||
260 110 64.99143 -106442.23 15667.188 19.891812 19.891812 39.595183 981.21139 -141.94851 1075.4979 0.00057787086 -7.9089043
|
||||
280 110 1612.9607 -106412.77 15663.362 19.891812 19.891812 39.585514 662.48897 -145.93658 605.73218 0.00060752164 -8.5159364
|
||||
300 110 1435.9566 -106307.06 15659.725 19.891812 19.891812 39.576323 759.46794 -160.13403 559.12791 0.00063570794 -9.1228243
|
||||
320 110 -890.72712 -106332.6 15656.258 19.891812 19.891812 39.56756 234.14376 -156.75496 -103.07714 0.00066257852 -9.7295747
|
||||
340 110 4270.0983 -106252.72 15652.976 19.891812 19.891812 39.559265 5411.2268 -167.0427 4944.423 0.00068801647 -10.336194
|
||||
360 110 -2801.0763 -106105.96 15649.905 19.891812 19.891812 39.551504 -3276.3824 -187.5258 -3864.4213 0.00071181569 -10.942691
|
||||
380 110 5566.9116 -106139.88 15646.926 19.891812 19.891812 39.543977 2737.1121 -182.43141 2031.4929 0.00073489745 -11.549071
|
||||
400 110 -4432.9416 -106074.79 15644.09 19.891812 19.891812 39.536808 -4946.1908 -191.90759 -5763.8068 0.00075688314 -12.155339
|
||||
420 52.599535 5582.8126 -105959.96 15641.311 19.891812 19.891812 39.529786 7869.5301 -206.09135 6942.2136 0.00077841805 -12.761497
|
||||
440 52.599535 -2861.6332 -106017.66 15638.758 19.891812 19.891812 39.523335 -1820.4742 -199.30721 -2848.5648 0.00079820063 -13.367553
|
||||
460 52.599535 3942.7505 -105984.45 15636.294 19.891812 19.891812 39.517106 3327.0393 -203.24794 2201.6559 0.00081729985 -13.973511
|
||||
480 52.599535 419.18442 -105827.32 15633.955 19.891812 19.891812 39.511194 -1910.6109 -224.9021 -3128.3482 0.00083542949 -14.579377
|
||||
500 52.599535 117.60016 -105904.83 15631.655 19.891812 19.891812 39.505383 -603.40365 -214.36236 -1911.9203 0.00085325005 -15.185153
|
||||
Loop time of 41.8312 on 1 procs for 500 steps with 1250 atoms
|
||||
|
||||
Performance: 0.258 ns/day, 92.958 hours/ns, 11.953 timesteps/s, 14.941 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 | 31.016 | 31.016 | 31.016 | 0.0 | 74.15
|
||||
Neigh | 2.2849 | 2.2849 | 2.2849 | 0.0 | 5.46
|
||||
Comm | 0.020391 | 0.020391 | 0.020391 | 0.0 | 0.05
|
||||
Output | 0.0019403 | 0.0019403 | 0.0019403 | 0.0 | 0.00
|
||||
Modify | 8.505 | 8.505 | 8.505 | 0.0 | 20.33
|
||||
Other | | 0.003238 | | | 0.01
|
||||
|
||||
Nlocal: 1250 ave 1250 max 1250 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 8489 ave 8489 max 8489 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 606382 ave 606382 max 606382 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 606382
|
||||
Ave neighs/atom = 485.1056
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:01:23
|
||||
@ -0,0 +1,280 @@
|
||||
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
|
||||
## This script first uses fix qtb to equilibrate liquid methane to an initial state with quantum nuclear correction and then simulate shock induced chemical reactions through the quantum thermal bath multi-scale shock technique
|
||||
#The default system size may take a while to run you can change to a smaller size
|
||||
variable x_rep equal 5 #x-direction replication number
|
||||
variable y_rep equal 5 #y-direction replication number
|
||||
variable z_rep equal 10 #z-direction replication number
|
||||
variable temperature equal 110.0 #Target quantum temperature (K in real units)
|
||||
variable delta_t equal 0.25 #MD timestep length (fs in real units)
|
||||
variable damp_qtb equal 200 #1/gamma where gamma is the friction coefficient in quantum thermal bath (fs in real units)
|
||||
variable v_msst equal 0.122 #Shock velocity (Angstrom/fs in metal units)
|
||||
variable q_msst equal 25.0 #Box mass-like parameter in the MSST (mass^2/length^4, where mass=grams/mole and length=Angstrom in real units)
|
||||
variable mu_msst equal 0.9 #Artificial viscosity in the MSST (mass/length/time, where mass=grams/mole, length=Angstrom and time=fs in real units)
|
||||
variable tscale_msst equal 0.01 #Temperature reduction parameter in the MSST (unitless)
|
||||
variable eta_qbmsst equal 1.0 #Coupling constant between the shock and the quantum thermal bath (unitless constant)
|
||||
|
||||
|
||||
##The included part first constructs a liquid methane structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
|
||||
include methane_qtb.mod
|
||||
## This script first constructs a liquid methane structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
|
||||
|
||||
|
||||
## This part defines units, methane structure, and atomic information
|
||||
#General
|
||||
units real
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
|
||||
#Lattice
|
||||
lattice custom 1.0 a1 3.9783624 0 0 a2 0 3.9783624 0 a3 0 0 3.9783624 basis 0.5 0.5 0.5 basis 0.663 0.663 0.663 basis 0.337 0.337 0.663 basis 0.663 0.337 0.337 basis 0.337 0.663 0.337
|
||||
Lattice spacing in x,y,z = 3.9783624 3.9783624 3.9783624
|
||||
|
||||
#Computational Cell
|
||||
region simbox block 0 3.9783624 0 3.9783624 0 3.9783624 units box
|
||||
create_box 2 simbox
|
||||
Created orthogonal box = (0 0 0) to (3.9783624 3.9783624 3.9783624)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box basis 1 1 basis 2 2 basis 3 2 basis 4 2 basis 5 2
|
||||
Created 5 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (3.9783624 3.9783624 3.9783624)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
replicate ${x_rep} ${y_rep} ${z_rep}
|
||||
replicate 5 ${y_rep} ${z_rep}
|
||||
replicate 5 5 ${z_rep}
|
||||
replicate 5 5 10
|
||||
Replication is creating a 5x5x10 = 250 times larger system...
|
||||
orthogonal box = (0 0 0) to (19.891812 19.891812 39.783624)
|
||||
1 by 1 by 4 MPI processor grid
|
||||
1250 atoms
|
||||
replicate CPU = 0.000 seconds
|
||||
|
||||
#Atomic Information
|
||||
mass 1 12.011150
|
||||
mass 2 1.007970
|
||||
|
||||
|
||||
## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax"
|
||||
#Pair Potentials
|
||||
pair_style reaxff NULL
|
||||
pair_coeff * * ffield.reax C H
|
||||
fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reaxff
|
||||
|
||||
#Neighbor Style
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
|
||||
## This part equilibrates liquid methane to a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects
|
||||
#Initialization
|
||||
velocity all create ${temperature} 93 dist gaussian sum no mom yes rot yes loop all
|
||||
velocity all create 110 93 dist gaussian sum no mom yes rot yes loop all
|
||||
|
||||
#Setup output
|
||||
thermo_style custom step temp press etotal vol
|
||||
thermo 20
|
||||
|
||||
#Colored thermal bath
|
||||
fix scapegoat_qtb all nve #NVE does the time integration
|
||||
fix methane_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50 #Change f_max if your Debye frequency is higher
|
||||
fix methane_qtb all qtb temp 110 damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50
|
||||
fix methane_qtb all qtb temp 110 damp 200 seed 35082 f_max 0.3 N_f 50
|
||||
timestep ${delta_t}
|
||||
timestep 0.25
|
||||
run 500 #500 fs
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
number = {4--5},
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 10 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 4 4 7
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reaxff, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: full/ghost/bin/3d
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 125.2 | 125.3 | 125.4 Mbytes
|
||||
Step Temp Press TotEng Volume
|
||||
0 110 -15717.706 -110869.31 15741.751
|
||||
20 133.92621 9503.0083 -110548.47 15741.751
|
||||
40 188.1524 -13687.131 -110344.93 15741.751
|
||||
60 205.85747 8421.3906 -110165.58 15741.751
|
||||
80 185.08989 -11337.006 -110026.24 15741.751
|
||||
100 245.36524 5805.0694 -109841.66 15741.751
|
||||
120 218.83661 -7740.8838 -109674.15 15741.751
|
||||
140 254.6075 3396.3936 -109589.89 15741.751
|
||||
160 262.20963 -3574.2575 -109413.81 15741.751
|
||||
180 297.89271 917.40867 -109204.79 15741.751
|
||||
200 315.54026 -371.17448 -109129.45 15741.751
|
||||
220 323.90745 -2811.4367 -108988.12 15741.751
|
||||
240 358.28478 3972.8358 -108848.95 15741.751
|
||||
260 359.12673 -6289.689 -108788.08 15741.751
|
||||
280 376.47656 6851.3186 -108664.07 15741.751
|
||||
300 404.30975 -7805.7238 -108482.75 15741.751
|
||||
320 410.9097 7696.2518 -108421.87 15741.751
|
||||
340 406.19092 -8175.1703 -108311.84 15741.751
|
||||
360 460.37085 7630.6182 -108139.6 15741.751
|
||||
380 413.96355 -7515.2307 -108150.73 15741.751
|
||||
400 452.17428 7148.0954 -108027.39 15741.751
|
||||
420 467.1725 -6662.4113 -107842.71 15741.751
|
||||
440 481.03775 6117.6862 -107759.03 15741.751
|
||||
460 509.03937 -4095.0215 -107648.46 15741.751
|
||||
480 533.22373 2211.9169 -107481.89 15741.751
|
||||
500 517.71195 -214.23969 -107489.48 15741.751
|
||||
Loop time of 22.2711 on 4 procs for 500 steps with 1250 atoms
|
||||
|
||||
Performance: 0.485 ns/day, 49.491 hours/ns, 22.451 timesteps/s, 28.063 katom-step/s
|
||||
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 13.689 | 15.195 | 16.732 | 27.7 | 68.23
|
||||
Neigh | 1.5325 | 1.5496 | 1.5658 | 1.0 | 6.96
|
||||
Comm | 0.073366 | 1.6105 | 3.116 | 85.1 | 7.23
|
||||
Output | 0.00052192 | 0.00057642 | 0.00073657 | 0.0 | 0.00
|
||||
Modify | 3.896 | 3.9129 | 3.9306 | 0.6 | 17.57
|
||||
Other | | 0.00241 | | | 0.01
|
||||
|
||||
Nlocal: 312.5 ave 317 max 308 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 4982 ave 4995 max 4967 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 172509 ave 174182 max 170676 min
|
||||
Histogram: 1 0 0 1 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 690037
|
||||
Ave neighs/atom = 552.0296
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds not checked
|
||||
unfix methane_qtb
|
||||
unfix scapegoat_qtb
|
||||
|
||||
|
||||
##Shock compression with quantum nuclear corrections
|
||||
reset_timestep 0
|
||||
fix shock all qbmsst z ${v_msst} q ${q_msst} mu ${mu_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q ${q_msst} mu ${mu_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu ${mu_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu 0.9 tscale ${tscale_msst} damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 f_max 0.3 N_f 50 seed 35082 eta 1 beta 400 T_init ${temperature}
|
||||
fix shock all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 f_max 0.3 N_f 50 seed 35082 eta 1 beta 400 T_init 110
|
||||
QBMSST parameters:
|
||||
Shock in z direction
|
||||
Cell mass-like parameter qmass (units of mass^2/length^4) = 2.50000e+01
|
||||
Shock velocity = 1.22000e-01
|
||||
Artificial viscosity (units of mass/length/time) = 9.00000e-01
|
||||
Initial pressure calculated on first step
|
||||
Initial volume calculated on first step
|
||||
Initial energy calculated on first step
|
||||
fix_modify shock energy yes
|
||||
variable dhug equal f_shock[1]
|
||||
variable dray equal f_shock[2]
|
||||
variable lgr_vel equal f_shock[3]
|
||||
variable lgr_pos equal f_shock[4]
|
||||
variable T_qm equal f_shock[5] #Temperature with quantum nuclear correction
|
||||
thermo_style custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
|
||||
thermo 20
|
||||
timestep ${delta_t}
|
||||
timestep 0.25
|
||||
#restart 1000 restart
|
||||
run 500
|
||||
Fix QBMSST v0 = 1.57418e+04
|
||||
Fix QBMSST p0 = -5.88788e+01
|
||||
Fix QBMSST e0 = to be -1.07489e+05
|
||||
Fix QBMSST initial strain rate of -1.02186e-04 established by reducing temperature by factor of 1.00000e-02
|
||||
Per MPI rank memory allocation (min/avg/max) = 126.1 | 126.1 | 126.1 Mbytes
|
||||
Step v_T_qm Press TotEng Volume Lx Ly Lz Pzz v_dhug v_dray v_lgr_vel v_lgr_pos
|
||||
0 110 -270.21489 -107489.48 15741.751 19.891812 19.891812 39.783624 -118.93551 0 -60.056661 0 0
|
||||
20 110 -2180.5877 -107208.2 15733.847 19.891812 19.891812 39.763648 223.47326 -37.773571 -29.703539 6.1258507e-05 -0.60983836
|
||||
40 110 5004.864 -107109.95 15726.306 19.891812 19.891812 39.744592 3335.6341 -50.920246 2784.77 0.00011969641 -1.2193771
|
||||
60 110 -4549.1199 -106949.22 15719.136 19.891812 19.891812 39.72647 -4461.4212 -72.656651 -5295.3675 0.00017526726 -1.8286321
|
||||
80 110 6695.6833 -106942.12 15712.214 19.891812 19.891812 39.708976 5333.2741 -73.356417 4226.043 0.00022891479 -2.4376137
|
||||
100 110 -5337.7671 -106930.78 15705.644 19.891812 19.891812 39.692373 -2682.4224 -75.129348 -4049.0157 0.00027982924 -3.0463347
|
||||
120 110 6526.5587 -106736.15 15699.334 19.891812 19.891812 39.676424 7038.2375 -100.8809 5422.5046 0.00032873694 -3.6548061
|
||||
140 110 -3284.0472 -106761.36 15693.36 19.891812 19.891812 39.661329 -3999.8116 -97.977739 -5851.3636 0.00037502973 -4.2630401
|
||||
160 110 4792.0537 -106662.24 15687.56 19.891812 19.891812 39.64667 4484.6905 -110.86184 2404.1579 0.00041998006 -4.8710464
|
||||
180 110 -1253.5849 -106532.38 15682.037 19.891812 19.891812 39.632711 -723.78287 -128.58314 -3022.3825 0.00046278801 -5.4788331
|
||||
200 110 3276.2225 -106488.13 15676.725 19.891812 19.891812 39.619286 5117.4749 -134.15782 2609.1518 0.00050395806 -6.0864105
|
||||
220 110 -553.17982 -106421.17 15671.675 19.891812 19.891812 39.606524 -1360.8796 -143.56979 -4068.5641 0.00054309397 -6.6937871
|
||||
240 110 1329.8793 -106309.56 15666.794 19.891812 19.891812 39.594187 775.35326 -158.40869 -2125.0508 0.00058092605 -7.300972
|
||||
260 110 1809.8974 -106360.42 15662.075 19.891812 19.891812 39.582262 3075.2725 -151.39659 -11.4097 0.00061749364 -7.9079706
|
||||
280 110 24.534819 -106310.46 15657.56 19.891812 19.891812 39.570852 1043.8352 -158.25965 -2221.0935 0.00065248454 -8.5147908
|
||||
300 110 2854.2862 -106150.2 15653.217 19.891812 19.891812 39.559874 3727.6844 -179.54521 291.27132 0.00068614803 -9.1214393
|
||||
320 110 -776.61228 -106199.04 15649.041 19.891812 19.891812 39.549322 -1285.3999 -173.42703 -4886.655 0.00071850756 -9.7279234
|
||||
340 110 3778.2238 -106201.03 15644.958 19.891812 19.891812 39.539001 3694.462 -172.6926 -68.017561 0.00075015694 -10.334247
|
||||
360 110 -1505.9413 -106025.15 15641.031 19.891812 19.891812 39.529078 -1491.3768 -196.81063 -5408.8787 0.00078058882 -10.940416
|
||||
380 110 3414.9599 -106071.49 15637.176 19.891812 19.891812 39.519335 4956.6752 -189.93327 886.98409 0.00081046454 -11.546435
|
||||
400 110 -947.2273 -106003.34 15633.49 19.891812 19.891812 39.510021 726.91825 -199.51619 -3488.2795 0.0008390284 -12.152307
|
||||
420 46.681884 1610.2414 -105884.37 15629.905 19.891812 19.891812 39.500961 -1377.8364 -215.72223 -5734.5653 0.00086681188 -12.758039
|
||||
440 46.681884 2290.4653 -105923.83 15626.371 19.891812 19.891812 39.492029 6296.7177 -209.55961 1800.4591 0.00089420243 -13.363632
|
||||
460 46.681884 -2068.0472 -105879.44 15622.969 19.891812 19.891812 39.483432 -5629.8405 -216.88862 -10260.4 0.00092056659 -13.969092
|
||||
480 46.681884 5011.06 -105748.92 15619.556 19.891812 19.891812 39.474805 8649.5097 -232.72756 3884.1859 0.00094702163 -14.574419
|
||||
500 46.681884 -3314.8335 -105829.23 15616.305 19.891812 19.891812 39.46659 -5120.4784 -223.60669 -10014.132 0.00097221364 -15.179618
|
||||
Loop time of 26.5748 on 4 procs for 500 steps with 1250 atoms
|
||||
|
||||
Performance: 0.406 ns/day, 59.055 hours/ns, 18.815 timesteps/s, 23.519 katom-step/s
|
||||
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 16.259 | 18.109 | 19.999 | 31.1 | 68.14
|
||||
Neigh | 1.8265 | 1.8477 | 1.8638 | 1.0 | 6.95
|
||||
Comm | 0.045073 | 1.9349 | 3.7845 | 95.1 | 7.28
|
||||
Output | 0.0019058 | 0.0019666 | 0.0021202 | 0.2 | 0.01
|
||||
Modify | 4.6619 | 4.6782 | 4.699 | 0.6 | 17.60
|
||||
Other | | 0.002774 | | | 0.01
|
||||
|
||||
Nlocal: 312.5 ave 318 max 307 min
|
||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||
Nghost: 5059 ave 5080 max 5039 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Neighs: 173854 ave 176807 max 170839 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 695414
|
||||
Ave neighs/atom = 556.3312
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds not checked
|
||||
Total wall time: 0:00:49
|
||||
@ -1,33 +0,0 @@
|
||||
## This script first uses fix qtb to equilibrate liquid methane to an initial state with quantum nuclear correction and then simulate shock induced chemical reactions through the quantum thermal bath multi-scale shock technique
|
||||
#The default system size may take a while to run you can change to a smaller size
|
||||
variable x_rep equal 5 #x-direction replication number
|
||||
variable y_rep equal 5 #y-direction replication number
|
||||
variable z_rep equal 10 #z-direction replication number
|
||||
variable temperature equal 110.0 #Target quantum temperature (K in real units)
|
||||
variable delta_t equal 0.25 #MD timestep length (fs in real units)
|
||||
variable damp_qtb equal 200 #1/gamma where gamma is the friction coefficient in quantum thermal bath (fs in real units)
|
||||
variable v_msst equal 0.122 #Shock velocity (Angstrom/fs in metal units)
|
||||
variable q_msst equal 25.0 #Box mass-like parameter in the MSST (mass^2/length^4, where mass=grams/mole and length=Angstrom in real units)
|
||||
variable mu_msst equal 0.9 #Artificial viscosity in the MSST (mass/length/time, where mass=grams/mole, length=Angstrom and time=fs in real units)
|
||||
variable tscale_msst equal 0.01 #Temperature reduction parameter in the MSST (unitless)
|
||||
variable eta_qbmsst equal 1.0 #Coupling constant between the shock and the quantum thermal bath (unitless constant)
|
||||
|
||||
|
||||
##The included part first constructs a liquid methane structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
|
||||
include methane_qtb.mod
|
||||
|
||||
|
||||
##Shock compression with quantum nuclear corrections
|
||||
reset_timestep 0
|
||||
fix shock all qbmsst z ${v_msst} q ${q_msst} mu ${mu_msst} tscale ${tscale_msst} damp ${damp_qtb} f_max 0.3 N_f 50 seed 35082 eta ${eta_qbmsst} beta 400 T_init ${temperature}
|
||||
fix_modify shock energy yes
|
||||
variable dhug equal f_shock[1]
|
||||
variable dray equal f_shock[2]
|
||||
variable lgr_vel equal f_shock[3]
|
||||
variable lgr_pos equal f_shock[4]
|
||||
variable T_qm equal f_shock[5] #Temperature with quantum nuclear correction
|
||||
thermo_style custom step v_T_qm press etotal vol lx ly lz pzz v_dhug v_dray v_lgr_vel v_lgr_pos
|
||||
thermo 100
|
||||
timestep ${delta_t}
|
||||
restart 1000 restart
|
||||
run 5000
|
||||
@ -3,62 +3,62 @@
|
||||
|
||||
## This part defines units, methane structure, and atomic information
|
||||
#General
|
||||
units real
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
units real
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
|
||||
#Lattice
|
||||
lattice custom 1.0 &
|
||||
a1 3.9783624 0 0 &
|
||||
a2 0 3.9783624 0 &
|
||||
a3 0 0 3.9783624 &
|
||||
&
|
||||
basis 0.5 0.5 0.5 &
|
||||
basis 0.663 0.663 0.663 &
|
||||
basis 0.337 0.337 0.663 &
|
||||
basis 0.663 0.337 0.337 &
|
||||
basis 0.337 0.663 0.337
|
||||
lattice custom 1.0 &
|
||||
a1 3.9783624 0 0 &
|
||||
a2 0 3.9783624 0 &
|
||||
a3 0 0 3.9783624 &
|
||||
&
|
||||
basis 0.5 0.5 0.5 &
|
||||
basis 0.663 0.663 0.663 &
|
||||
basis 0.337 0.337 0.663 &
|
||||
basis 0.663 0.337 0.337 &
|
||||
basis 0.337 0.663 0.337
|
||||
|
||||
#Computational Cell
|
||||
region simbox block 0 3.9783624 0 3.9783624 0 3.9783624 units box
|
||||
create_box 2 simbox
|
||||
create_atoms 1 box &
|
||||
basis 1 1 &
|
||||
basis 2 2 &
|
||||
basis 3 2 &
|
||||
basis 4 2 &
|
||||
basis 5 2
|
||||
replicate ${x_rep} ${y_rep} ${z_rep}
|
||||
region simbox block 0 3.9783624 0 3.9783624 0 3.9783624 units box
|
||||
create_box 2 simbox
|
||||
create_atoms 1 box &
|
||||
basis 1 1 &
|
||||
basis 2 2 &
|
||||
basis 3 2 &
|
||||
basis 4 2 &
|
||||
basis 5 2
|
||||
replicate ${x_rep} ${y_rep} ${z_rep}
|
||||
|
||||
#Atomic Information
|
||||
mass 1 12.011150
|
||||
mass 2 1.007970
|
||||
mass 1 12.011150
|
||||
mass 2 1.007970
|
||||
|
||||
|
||||
## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax"
|
||||
#Pair Potentials
|
||||
pair_style reax/c NULL
|
||||
pair_coeff * * ffield.reax C H
|
||||
fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
pair_style reaxff NULL
|
||||
pair_coeff * * ffield.reax C H
|
||||
fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reaxff
|
||||
|
||||
#Neighbor Style
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
|
||||
## This part equilibrates liquid methane to a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects
|
||||
#Initialization
|
||||
velocity all create ${temperature} 93 dist gaussian sum no mom yes rot yes loop all
|
||||
velocity all create ${temperature} 93 dist gaussian sum no mom yes rot yes loop all
|
||||
|
||||
#Setup output
|
||||
thermo_style custom step temp press etotal vol
|
||||
thermo 100
|
||||
thermo_style custom step temp press etotal vol
|
||||
thermo 20
|
||||
|
||||
#Colored thermal bath
|
||||
fix scapegoat_qtb all nve #NVE does the time integration
|
||||
fix methane_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50 #Change f_max if your Debye frequency is higher
|
||||
timestep ${delta_t}
|
||||
run 2000 #500 fs
|
||||
unfix methane_qtb
|
||||
unfix scapegoat_qtb
|
||||
fix scapegoat_qtb all nve #NVE does the time integration
|
||||
fix methane_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50 #Change f_max if your Debye frequency is higher
|
||||
timestep ${delta_t}
|
||||
run 500 #500 fs
|
||||
unfix methane_qtb
|
||||
unfix scapegoat_qtb
|
||||
|
||||
70
examples/PACKAGES/qtb/methane_qtb/in.methane_qtb
Normal file
70
examples/PACKAGES/qtb/methane_qtb/in.methane_qtb
Normal file
@ -0,0 +1,70 @@
|
||||
## This script first constructs a liquid methane structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
|
||||
variable x_rep equal 2 #x-direction replication number
|
||||
variable y_rep equal 2 #y-direction replication number
|
||||
variable z_rep equal 2 #z-direction replication number
|
||||
variable temperature equal 110.0 #Target quantum temperature (K in real units)
|
||||
variable delta_t equal 0.25 #MD timestep length (fs in real units)
|
||||
variable damp_qtb equal 200 #1/gamma where gamma is the friction coefficient in quantum thermal bath (fs in real units)
|
||||
|
||||
|
||||
## This part defines units, methane structure, and atomic information
|
||||
#General
|
||||
units real
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
|
||||
#Lattice
|
||||
lattice custom 1.0 &
|
||||
a1 3.9783624 0 0 &
|
||||
a2 0 3.9783624 0 &
|
||||
a3 0 0 3.9783624 &
|
||||
&
|
||||
basis 0.5 0.5 0.5 &
|
||||
basis 0.663 0.663 0.663 &
|
||||
basis 0.337 0.337 0.663 &
|
||||
basis 0.663 0.337 0.337 &
|
||||
basis 0.337 0.663 0.337
|
||||
|
||||
#Computational Cell
|
||||
region simbox block 0 3.9783624 0 3.9783624 0 3.9783624 units box
|
||||
create_box 2 simbox
|
||||
create_atoms 1 box &
|
||||
basis 1 1 &
|
||||
basis 2 2 &
|
||||
basis 3 2 &
|
||||
basis 4 2 &
|
||||
basis 5 2
|
||||
replicate ${x_rep} ${y_rep} ${z_rep}
|
||||
|
||||
#Atomic Information
|
||||
mass 1 12.011150
|
||||
mass 2 1.007970
|
||||
|
||||
|
||||
## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax"
|
||||
#Pair Potentials
|
||||
pair_style reaxff NULL
|
||||
pair_coeff * * ffield.reax C H
|
||||
fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reaxff
|
||||
|
||||
#Neighbor Style
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
|
||||
## This part equilibrates liquid methane to a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects
|
||||
#Initialization
|
||||
velocity all create ${temperature} 93 dist gaussian sum no mom yes rot yes loop all
|
||||
|
||||
#Setup output
|
||||
thermo_style custom step temp press etotal vol
|
||||
thermo 50
|
||||
|
||||
#Colored thermal bath
|
||||
fix scapegoat_qtb all nve #NVE does the time integration
|
||||
fix methane_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50 #Change f_max if your Debye frequency is higher
|
||||
timestep ${delta_t}
|
||||
run 1000
|
||||
unfix methane_qtb
|
||||
unfix scapegoat_qtb
|
||||
174
examples/PACKAGES/qtb/methane_qtb/log.30Nov23.methane_qtb.g++.1
Normal file
174
examples/PACKAGES/qtb/methane_qtb/log.30Nov23.methane_qtb.g++.1
Normal file
@ -0,0 +1,174 @@
|
||||
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
|
||||
## This script first constructs a liquid methane structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
|
||||
variable x_rep equal 2 #x-direction replication number
|
||||
variable y_rep equal 2 #y-direction replication number
|
||||
variable z_rep equal 2 #z-direction replication number
|
||||
variable temperature equal 110.0 #Target quantum temperature (K in real units)
|
||||
variable delta_t equal 0.25 #MD timestep length (fs in real units)
|
||||
variable damp_qtb equal 200 #1/gamma where gamma is the friction coefficient in quantum thermal bath (fs in real units)
|
||||
|
||||
|
||||
## This part defines units, methane structure, and atomic information
|
||||
#General
|
||||
units real
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
|
||||
#Lattice
|
||||
lattice custom 1.0 a1 3.9783624 0 0 a2 0 3.9783624 0 a3 0 0 3.9783624 basis 0.5 0.5 0.5 basis 0.663 0.663 0.663 basis 0.337 0.337 0.663 basis 0.663 0.337 0.337 basis 0.337 0.663 0.337
|
||||
Lattice spacing in x,y,z = 3.9783624 3.9783624 3.9783624
|
||||
|
||||
#Computational Cell
|
||||
region simbox block 0 3.9783624 0 3.9783624 0 3.9783624 units box
|
||||
create_box 2 simbox
|
||||
Created orthogonal box = (0 0 0) to (3.9783624 3.9783624 3.9783624)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box basis 1 1 basis 2 2 basis 3 2 basis 4 2 basis 5 2
|
||||
Created 5 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (3.9783624 3.9783624 3.9783624)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
replicate ${x_rep} ${y_rep} ${z_rep}
|
||||
replicate 2 ${y_rep} ${z_rep}
|
||||
replicate 2 2 ${z_rep}
|
||||
replicate 2 2 2
|
||||
Replication is creating a 2x2x2 = 8 times larger system...
|
||||
orthogonal box = (0 0 0) to (7.9567248 7.9567248 7.9567248)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
40 atoms
|
||||
replicate CPU = 0.001 seconds
|
||||
|
||||
#Atomic Information
|
||||
mass 1 12.011150
|
||||
mass 2 1.007970
|
||||
|
||||
|
||||
## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax"
|
||||
#Pair Potentials
|
||||
pair_style reaxff NULL
|
||||
pair_coeff * * ffield.reax C H
|
||||
fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reaxff
|
||||
|
||||
#Neighbor Style
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
|
||||
## This part equilibrates liquid methane to a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects
|
||||
#Initialization
|
||||
velocity all create ${temperature} 93 dist gaussian sum no mom yes rot yes loop all
|
||||
velocity all create 110 93 dist gaussian sum no mom yes rot yes loop all
|
||||
|
||||
#Setup output
|
||||
thermo_style custom step temp press etotal vol
|
||||
thermo 50
|
||||
|
||||
#Colored thermal bath
|
||||
fix scapegoat_qtb all nve #NVE does the time integration
|
||||
fix methane_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50 #Change f_max if your Debye frequency is higher
|
||||
fix methane_qtb all qtb temp 110 damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50
|
||||
fix methane_qtb all qtb temp 110 damp 200 seed 35082 f_max 0.3 N_f 50
|
||||
timestep ${delta_t}
|
||||
timestep 0.25
|
||||
run 1000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
number = {4--5},
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 10 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 2 2 2
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reaxff, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: full/ghost/bin/3d
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 82.45 | 82.45 | 82.45 Mbytes
|
||||
Step Temp Press TotEng Volume
|
||||
0 110 -15746.508 -3548.1354 503.73603
|
||||
50 191.27715 -7523.7503 -3530.4179 503.73603
|
||||
100 214.09982 12016.892 -3517.4544 503.73603
|
||||
150 317.38272 3098.2254 -3499.5793 503.73603
|
||||
200 338.76362 -4484.9241 -3490.3649 503.73603
|
||||
250 402.05826 3973.0488 -3474.81 503.73603
|
||||
300 340.80076 11193.4 -3470.8029 503.73603
|
||||
350 556.19747 8086.3266 -3451.5937 503.73603
|
||||
400 566.8737 5499.5505 -3439.2335 503.73603
|
||||
450 643.2883 -8270.5736 -3426.0767 503.73603
|
||||
500 613.09742 -12406.229 -3419.8547 503.73603
|
||||
550 669.28891 -9757.601 -3410.7281 503.73603
|
||||
600 600.66922 10407.403 -3408.3776 503.73603
|
||||
650 573.1485 30971.977 -3405.0744 503.73603
|
||||
700 726.22146 29573.798 -3386.3167 503.73603
|
||||
750 777.22659 13265.88 -3378.8462 503.73603
|
||||
800 652.46476 -9231.9331 -3388.7229 503.73603
|
||||
850 679.18414 -19802.254 -3384.6321 503.73603
|
||||
900 711.60594 -18792.396 -3373.2944 503.73603
|
||||
950 865.79013 -2837.6042 -3363.2971 503.73603
|
||||
1000 884.14995 6160.4875 -3360.6295 503.73603
|
||||
Loop time of 7.87 on 1 procs for 1000 steps with 40 atoms
|
||||
|
||||
Performance: 2.745 ns/day, 8.744 hours/ns, 127.065 timesteps/s, 5.083 katom-step/s
|
||||
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 6.3662 | 6.3662 | 6.3662 | 0.0 | 80.89
|
||||
Neigh | 0.97757 | 0.97757 | 0.97757 | 0.0 | 12.42
|
||||
Comm | 0.013653 | 0.013653 | 0.013653 | 0.0 | 0.17
|
||||
Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.01
|
||||
Modify | 0.50971 | 0.50971 | 0.50971 | 0.0 | 6.48
|
||||
Other | | 0.00248 | | | 0.03
|
||||
|
||||
Nlocal: 40 ave 40 max 40 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2552 ave 2552 max 2552 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 25110 ave 25110 max 25110 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 25110
|
||||
Ave neighs/atom = 627.75
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds not checked
|
||||
unfix methane_qtb
|
||||
unfix scapegoat_qtb
|
||||
Total wall time: 0:00:07
|
||||
174
examples/PACKAGES/qtb/methane_qtb/log.30Nov23.methane_qtb.g++.4
Normal file
174
examples/PACKAGES/qtb/methane_qtb/log.30Nov23.methane_qtb.g++.4
Normal file
@ -0,0 +1,174 @@
|
||||
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
|
||||
## This script first constructs a liquid methane structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
|
||||
variable x_rep equal 2 #x-direction replication number
|
||||
variable y_rep equal 2 #y-direction replication number
|
||||
variable z_rep equal 2 #z-direction replication number
|
||||
variable temperature equal 110.0 #Target quantum temperature (K in real units)
|
||||
variable delta_t equal 0.25 #MD timestep length (fs in real units)
|
||||
variable damp_qtb equal 200 #1/gamma where gamma is the friction coefficient in quantum thermal bath (fs in real units)
|
||||
|
||||
|
||||
## This part defines units, methane structure, and atomic information
|
||||
#General
|
||||
units real
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
|
||||
#Lattice
|
||||
lattice custom 1.0 a1 3.9783624 0 0 a2 0 3.9783624 0 a3 0 0 3.9783624 basis 0.5 0.5 0.5 basis 0.663 0.663 0.663 basis 0.337 0.337 0.663 basis 0.663 0.337 0.337 basis 0.337 0.663 0.337
|
||||
Lattice spacing in x,y,z = 3.9783624 3.9783624 3.9783624
|
||||
|
||||
#Computational Cell
|
||||
region simbox block 0 3.9783624 0 3.9783624 0 3.9783624 units box
|
||||
create_box 2 simbox
|
||||
Created orthogonal box = (0 0 0) to (3.9783624 3.9783624 3.9783624)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box basis 1 1 basis 2 2 basis 3 2 basis 4 2 basis 5 2
|
||||
Created 5 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (3.9783624 3.9783624 3.9783624)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
replicate ${x_rep} ${y_rep} ${z_rep}
|
||||
replicate 2 ${y_rep} ${z_rep}
|
||||
replicate 2 2 ${z_rep}
|
||||
replicate 2 2 2
|
||||
Replication is creating a 2x2x2 = 8 times larger system...
|
||||
orthogonal box = (0 0 0) to (7.9567248 7.9567248 7.9567248)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
40 atoms
|
||||
replicate CPU = 0.000 seconds
|
||||
|
||||
#Atomic Information
|
||||
mass 1 12.011150
|
||||
mass 2 1.007970
|
||||
|
||||
|
||||
## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax"
|
||||
#Pair Potentials
|
||||
pair_style reaxff NULL
|
||||
pair_coeff * * ffield.reax C H
|
||||
fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reaxff
|
||||
|
||||
#Neighbor Style
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
|
||||
## This part equilibrates liquid methane to a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects
|
||||
#Initialization
|
||||
velocity all create ${temperature} 93 dist gaussian sum no mom yes rot yes loop all
|
||||
velocity all create 110 93 dist gaussian sum no mom yes rot yes loop all
|
||||
|
||||
#Setup output
|
||||
thermo_style custom step temp press etotal vol
|
||||
thermo 50
|
||||
|
||||
#Colored thermal bath
|
||||
fix scapegoat_qtb all nve #NVE does the time integration
|
||||
fix methane_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50 #Change f_max if your Debye frequency is higher
|
||||
fix methane_qtb all qtb temp 110 damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50
|
||||
fix methane_qtb all qtb temp 110 damp 200 seed 35082 f_max 0.3 N_f 50
|
||||
timestep ${delta_t}
|
||||
timestep 0.25
|
||||
run 1000
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
|
||||
- pair reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
number = {4--5},
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005
|
||||
|
||||
@Article{Aktulga12,
|
||||
author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
|
||||
title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
|
||||
journal = {Parallel Computing},
|
||||
year = 2012,
|
||||
volume = 38,
|
||||
pages = {245--259}
|
||||
}
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Neighbor list info ...
|
||||
update: every = 10 steps, delay = 0 steps, check = no
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 12.5
|
||||
ghost atom cutoff = 12.5
|
||||
binsize = 6.25, bins = 2 2 2
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair reaxff, perpetual
|
||||
attributes: half, newton off, ghost
|
||||
pair build: half/bin/newtoff/ghost
|
||||
stencil: full/ghost/bin/3d
|
||||
bin: standard
|
||||
(2) fix qeq/reax, perpetual, copy from (1)
|
||||
attributes: half, newton off
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 72.47 | 72.47 | 72.47 Mbytes
|
||||
Step Temp Press TotEng Volume
|
||||
0 110 -15746.508 -3548.1354 503.73603
|
||||
50 183.74482 -917.59204 -3534.8518 503.73603
|
||||
100 200.96363 16464.403 -3517.1456 503.73603
|
||||
150 255.33305 14801.963 -3507.7299 503.73603
|
||||
200 328.11626 5119.3618 -3498.0388 503.73603
|
||||
250 356.88626 -11306.151 -3485.1746 503.73603
|
||||
300 284.7363 -25276.091 -3479.4732 503.73603
|
||||
350 434.79382 -23326.29 -3471.7491 503.73603
|
||||
400 414.69602 2800.9047 -3465.7225 503.73603
|
||||
450 464.61242 20775.398 -3449.1675 503.73603
|
||||
500 671.43369 15272.581 -3433.9453 503.73603
|
||||
550 534.01157 -8545.4173 -3427.6672 503.73603
|
||||
600 512.69648 -15904.052 -3417.8071 503.73603
|
||||
650 604.62051 -1777.9242 -3419.4324 503.73603
|
||||
700 650.2196 20108.199 -3415.8902 503.73603
|
||||
750 677.45644 21721.335 -3409.1253 503.73603
|
||||
800 707.98295 171.53756 -3413.4048 503.73603
|
||||
850 740.68522 -23846.627 -3384.7024 503.73603
|
||||
900 739.55514 -22742.841 -3377.091 503.73603
|
||||
950 769.44821 -7060.9388 -3389.817 503.73603
|
||||
1000 987.6246 -0.47618437 -3373.9263 503.73603
|
||||
Loop time of 6.80367 on 4 procs for 1000 steps with 40 atoms
|
||||
|
||||
Performance: 3.175 ns/day, 7.560 hours/ns, 146.980 timesteps/s, 5.879 katom-step/s
|
||||
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 5.1801 | 5.3491 | 5.5417 | 6.1 | 78.62
|
||||
Neigh | 0.76934 | 0.77281 | 0.77567 | 0.3 | 11.36
|
||||
Comm | 0.072213 | 0.26492 | 0.4339 | 27.2 | 3.89
|
||||
Output | 0.00032365 | 0.00035547 | 0.00044739 | 0.0 | 0.01
|
||||
Modify | 0.41139 | 0.41424 | 0.4179 | 0.4 | 6.09
|
||||
Other | | 0.00226 | | | 0.03
|
||||
|
||||
Nlocal: 10 ave 10 max 10 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1950 ave 1950 max 1950 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 6434.5 ave 6447 max 6427 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 25738
|
||||
Ave neighs/atom = 643.45
|
||||
Neighbor list builds = 100
|
||||
Dangerous builds not checked
|
||||
unfix methane_qtb
|
||||
unfix scapegoat_qtb
|
||||
Total wall time: 0:00:06
|
||||
@ -1,70 +0,0 @@
|
||||
## This script first constructs a liquid methane structure of a given size. It then uses fix qtb to equilibrate the computational cell to the specified temperature and pressure.
|
||||
variable x_rep equal 2 #x-direction replication number
|
||||
variable y_rep equal 2 #y-direction replication number
|
||||
variable z_rep equal 2 #z-direction replication number
|
||||
variable temperature equal 110.0 #Target quantum temperature (K in real units)
|
||||
variable delta_t equal 0.25 #MD timestep length (fs in real units)
|
||||
variable damp_qtb equal 200 #1/gamma where gamma is the friction coefficient in quantum thermal bath (fs in real units)
|
||||
|
||||
|
||||
## This part defines units, methane structure, and atomic information
|
||||
#General
|
||||
units real
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
|
||||
#Lattice
|
||||
lattice custom 1.0 &
|
||||
a1 3.9783624 0 0 &
|
||||
a2 0 3.9783624 0 &
|
||||
a3 0 0 3.9783624 &
|
||||
&
|
||||
basis 0.5 0.5 0.5 &
|
||||
basis 0.663 0.663 0.663 &
|
||||
basis 0.337 0.337 0.663 &
|
||||
basis 0.663 0.337 0.337 &
|
||||
basis 0.337 0.663 0.337
|
||||
|
||||
#Computational Cell
|
||||
region simbox block 0 3.9783624 0 3.9783624 0 3.9783624 units box
|
||||
create_box 2 simbox
|
||||
create_atoms 1 box &
|
||||
basis 1 1 &
|
||||
basis 2 2 &
|
||||
basis 3 2 &
|
||||
basis 4 2 &
|
||||
basis 5 2
|
||||
replicate ${x_rep} ${y_rep} ${z_rep}
|
||||
|
||||
#Atomic Information
|
||||
mass 1 12.011150
|
||||
mass 2 1.007970
|
||||
|
||||
|
||||
## This part defines the reax pair potential in methane, force field coefficients are specified in "ffield.reax"
|
||||
#Pair Potentials
|
||||
pair_style reax/c NULL
|
||||
pair_coeff * * ffield.reax C H
|
||||
fix 0 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||
|
||||
#Neighbor Style
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
|
||||
## This part equilibrates liquid methane to a temperature of ${temperature}(unit temperatureture) with quantum nuclear effects
|
||||
#Initialization
|
||||
velocity all create ${temperature} 93 dist gaussian sum no mom yes rot yes loop all
|
||||
|
||||
#Setup output
|
||||
thermo_style custom step temp press etotal vol
|
||||
thermo 100
|
||||
|
||||
#Colored thermal bath
|
||||
fix scapegoat_qtb all nve #NVE does the time integration
|
||||
fix methane_qtb all qtb temp ${temperature} damp ${damp_qtb} seed 35082 f_max 0.3 N_f 50 #Change f_max if your Debye frequency is higher
|
||||
timestep ${delta_t}
|
||||
run 3000 #750 fs
|
||||
unfix methane_qtb
|
||||
unfix scapegoat_qtb
|
||||
1
examples/PACKAGES/sna_nnn_slcsa/Zr_mm.eam.fs
Symbolic link
1
examples/PACKAGES/sna_nnn_slcsa/Zr_mm.eam.fs
Symbolic link
@ -0,0 +1 @@
|
||||
../../../potentials/Zr_mm.eam.fs
|
||||
879
examples/PACKAGES/sna_nnn_slcsa/data.zr_cell
Normal file
879
examples/PACKAGES/sna_nnn_slcsa/data.zr_cell
Normal file
@ -0,0 +1,879 @@
|
||||
# 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
|
||||
54 1 3.229000000000 11.185584115280 0.000000000000
|
||||
55 1 4.843500000000 15.846244163313 2.570500000000
|
||||
56 1 4.843500000000 13.981980144100 0.000000000000
|
||||
57 1 6.458000000000 13.049848134493 2.570500000000
|
||||
58 1 6.458000000000 11.185584115280 0.000000000000
|
||||
59 1 8.072500000000 15.846244163313 2.570500000000
|
||||
60 1 8.072500000000 13.981980144100 0.000000000000
|
||||
61 1 9.687000000000 13.049848134493 2.570500000000
|
||||
62 1 9.687000000000 11.185584115280 0.000000000000
|
||||
63 1 11.301500000000 15.846244163313 2.570500000000
|
||||
64 1 11.301500000000 13.981980144100 0.000000000000
|
||||
65 1 12.916000000000 13.049848134493 2.570500000000
|
||||
66 1 12.916000000000 11.185584115280 0.000000000000
|
||||
67 1 14.530500000000 15.846244163313 2.570500000000
|
||||
68 1 14.530500000000 13.981980144100 0.000000000000
|
||||
69 1 16.145000000000 13.049848134493 2.570500000000
|
||||
70 1 16.145000000000 11.185584115280 0.000000000000
|
||||
71 1 17.759500000000 15.846244163313 2.570500000000
|
||||
72 1 17.759500000000 13.981980144100 0.000000000000
|
||||
73 1 0.000000000000 18.642640192133 2.570500000000
|
||||
74 1 0.000000000000 16.778376172920 0.000000000000
|
||||
75 1 1.614500000000 21.439036220953 2.570500000000
|
||||
76 1 1.614500000000 19.574772201740 0.000000000000
|
||||
77 1 3.229000000000 18.642640192133 2.570500000000
|
||||
78 1 3.229000000000 16.778376172920 0.000000000000
|
||||
79 1 4.843500000000 21.439036220953 2.570500000000
|
||||
80 1 4.843500000000 19.574772201740 0.000000000000
|
||||
81 1 6.458000000000 18.642640192133 2.570500000000
|
||||
82 1 6.458000000000 16.778376172920 0.000000000000
|
||||
83 1 8.072500000000 21.439036220953 2.570500000000
|
||||
84 1 8.072500000000 19.574772201740 0.000000000000
|
||||
85 1 9.687000000000 18.642640192133 2.570500000000
|
||||
86 1 9.687000000000 16.778376172920 0.000000000000
|
||||
87 1 11.301500000000 21.439036220953 2.570500000000
|
||||
88 1 11.301500000000 19.574772201740 0.000000000000
|
||||
89 1 12.916000000000 18.642640192133 2.570500000000
|
||||
90 1 12.916000000000 16.778376172920 0.000000000000
|
||||
91 1 14.530500000000 21.439036220953 2.570500000000
|
||||
92 1 14.530500000000 19.574772201740 0.000000000000
|
||||
93 1 16.145000000000 18.642640192133 2.570500000000
|
||||
94 1 16.145000000000 16.778376172920 0.000000000000
|
||||
95 1 17.759500000000 21.439036220953 2.570500000000
|
||||
96 1 17.759500000000 19.574772201740 0.000000000000
|
||||
97 1 0.000000000000 24.235432249773 2.570500000000
|
||||
98 1 0.000000000000 22.371168230560 0.000000000000
|
||||
99 1 1.614500000000 27.031828278593 2.570500000000
|
||||
100 1 1.614500000000 25.167564259380 0.000000000000
|
||||
101 1 3.229000000000 24.235432249773 2.570500000000
|
||||
102 1 3.229000000000 22.371168230560 0.000000000000
|
||||
103 1 4.843500000000 27.031828278593 2.570500000000
|
||||
104 1 4.843500000000 25.167564259380 0.000000000000
|
||||
105 1 6.458000000000 24.235432249773 2.570500000000
|
||||
106 1 6.458000000000 22.371168230560 0.000000000000
|
||||
107 1 8.072500000000 27.031828278593 2.570500000000
|
||||
108 1 8.072500000000 25.167564259380 0.000000000000
|
||||
109 1 9.687000000000 24.235432249773 2.570500000000
|
||||
110 1 9.687000000000 22.371168230560 0.000000000000
|
||||
111 1 11.301500000000 27.031828278593 2.570500000000
|
||||
112 1 11.301500000000 25.167564259380 0.000000000000
|
||||
113 1 12.916000000000 24.235432249773 2.570500000000
|
||||
114 1 12.916000000000 22.371168230560 0.000000000000
|
||||
115 1 14.530500000000 27.031828278593 2.570500000000
|
||||
116 1 14.530500000000 25.167564259380 0.000000000000
|
||||
117 1 16.145000000000 24.235432249773 2.570500000000
|
||||
118 1 16.145000000000 22.371168230560 0.000000000000
|
||||
119 1 17.759500000000 27.031828278593 2.570500000000
|
||||
120 1 17.759500000000 25.167564259380 0.000000000000
|
||||
121 1 0.000000000000 29.828224307413 2.570500000000
|
||||
122 1 0.000000000000 27.963960288200 0.000000000000
|
||||
123 1 1.614500000000 32.624620336233 2.570500000000
|
||||
124 1 1.614500000000 30.760356317019 0.000000000000
|
||||
125 1 3.229000000000 29.828224307413 2.570500000000
|
||||
126 1 3.229000000000 27.963960288200 0.000000000000
|
||||
127 1 4.843500000000 32.624620336233 2.570500000000
|
||||
128 1 4.843500000000 30.760356317019 0.000000000000
|
||||
129 1 6.458000000000 29.828224307413 2.570500000000
|
||||
130 1 6.458000000000 27.963960288200 0.000000000000
|
||||
131 1 8.072500000000 32.624620336233 2.570500000000
|
||||
132 1 8.072500000000 30.760356317019 0.000000000000
|
||||
133 1 9.687000000000 29.828224307413 2.570500000000
|
||||
134 1 9.687000000000 27.963960288200 0.000000000000
|
||||
135 1 11.301500000000 32.624620336233 2.570500000000
|
||||
136 1 11.301500000000 30.760356317019 0.000000000000
|
||||
137 1 12.916000000000 29.828224307413 2.570500000000
|
||||
138 1 12.916000000000 27.963960288200 0.000000000000
|
||||
139 1 14.530500000000 32.624620336233 2.570500000000
|
||||
140 1 14.530500000000 30.760356317019 0.000000000000
|
||||
141 1 16.145000000000 29.828224307413 2.570500000000
|
||||
142 1 16.145000000000 27.963960288200 0.000000000000
|
||||
143 1 17.759500000000 32.624620336233 2.570500000000
|
||||
144 1 17.759500000000 30.760356317019 0.000000000000
|
||||
145 1 0.000000000000 1.864264019213 7.711500000000
|
||||
146 1 0.000000000000 0.000000000000 5.141000000000
|
||||
147 1 1.614500000000 4.660660048033 7.711500000000
|
||||
148 1 1.614500000000 2.796396028820 5.141000000000
|
||||
149 1 3.229000000000 1.864264019213 7.711500000000
|
||||
150 1 3.229000000000 0.000000000000 5.141000000000
|
||||
151 1 4.843500000000 4.660660048033 7.711500000000
|
||||
152 1 4.843500000000 2.796396028820 5.141000000000
|
||||
153 1 6.458000000000 1.864264019213 7.711500000000
|
||||
154 1 6.458000000000 0.000000000000 5.141000000000
|
||||
155 1 8.072500000000 4.660660048033 7.711500000000
|
||||
156 1 8.072500000000 2.796396028820 5.141000000000
|
||||
157 1 9.687000000000 1.864264019213 7.711500000000
|
||||
158 1 9.687000000000 0.000000000000 5.141000000000
|
||||
159 1 11.301500000000 4.660660048033 7.711500000000
|
||||
160 1 11.301500000000 2.796396028820 5.141000000000
|
||||
161 1 12.916000000000 1.864264019213 7.711500000000
|
||||
162 1 12.916000000000 0.000000000000 5.141000000000
|
||||
163 1 14.530500000000 4.660660048033 7.711500000000
|
||||
164 1 14.530500000000 2.796396028820 5.141000000000
|
||||
165 1 16.145000000000 1.864264019213 7.711500000000
|
||||
166 1 16.145000000000 0.000000000000 5.141000000000
|
||||
167 1 17.759500000000 4.660660048033 7.711500000000
|
||||
168 1 17.759500000000 2.796396028820 5.141000000000
|
||||
169 1 0.000000000000 7.457056076853 7.711500000000
|
||||
170 1 0.000000000000 5.592792057640 5.141000000000
|
||||
171 1 1.614500000000 10.253452105673 7.711500000000
|
||||
172 1 1.614500000000 8.389188086460 5.141000000000
|
||||
173 1 3.229000000000 7.457056076853 7.711500000000
|
||||
174 1 3.229000000000 5.592792057640 5.141000000000
|
||||
175 1 4.843500000000 10.253452105673 7.711500000000
|
||||
176 1 4.843500000000 8.389188086460 5.141000000000
|
||||
177 1 6.458000000000 7.457056076853 7.711500000000
|
||||
178 1 6.458000000000 5.592792057640 5.141000000000
|
||||
179 1 8.072500000000 10.253452105673 7.711500000000
|
||||
180 1 8.072500000000 8.389188086460 5.141000000000
|
||||
181 1 9.687000000000 7.457056076853 7.711500000000
|
||||
182 1 9.687000000000 5.592792057640 5.141000000000
|
||||
183 1 11.301500000000 10.253452105673 7.711500000000
|
||||
184 1 11.301500000000 8.389188086460 5.141000000000
|
||||
185 1 12.916000000000 7.457056076853 7.711500000000
|
||||
186 1 12.916000000000 5.592792057640 5.141000000000
|
||||
187 1 14.530500000000 10.253452105673 7.711500000000
|
||||
188 1 14.530500000000 8.389188086460 5.141000000000
|
||||
189 1 16.145000000000 7.457056076853 7.711500000000
|
||||
190 1 16.145000000000 5.592792057640 5.141000000000
|
||||
191 1 17.759500000000 10.253452105673 7.711500000000
|
||||
192 1 17.759500000000 8.389188086460 5.141000000000
|
||||
193 1 0.000000000000 13.049848134493 7.711500000000
|
||||
194 1 0.000000000000 11.185584115280 5.141000000000
|
||||
195 1 1.614500000000 15.846244163313 7.711500000000
|
||||
196 1 1.614500000000 13.981980144100 5.141000000000
|
||||
197 1 3.229000000000 13.049848134493 7.711500000000
|
||||
198 1 3.229000000000 11.185584115280 5.141000000000
|
||||
199 1 4.843500000000 15.846244163313 7.711500000000
|
||||
200 1 4.843500000000 13.981980144100 5.141000000000
|
||||
201 1 6.458000000000 13.049848134493 7.711500000000
|
||||
202 1 6.458000000000 11.185584115280 5.141000000000
|
||||
203 1 8.072500000000 15.846244163313 7.711500000000
|
||||
204 1 8.072500000000 13.981980144100 5.141000000000
|
||||
205 1 9.687000000000 13.049848134493 7.711500000000
|
||||
206 1 9.687000000000 11.185584115280 5.141000000000
|
||||
207 1 11.301500000000 15.846244163313 7.711500000000
|
||||
208 1 11.301500000000 13.981980144100 5.141000000000
|
||||
209 1 12.916000000000 13.049848134493 7.711500000000
|
||||
210 1 12.916000000000 11.185584115280 5.141000000000
|
||||
211 1 14.530500000000 15.846244163313 7.711500000000
|
||||
212 1 14.530500000000 13.981980144100 5.141000000000
|
||||
213 1 16.145000000000 13.049848134493 7.711500000000
|
||||
214 1 16.145000000000 11.185584115280 5.141000000000
|
||||
215 1 17.759500000000 15.846244163313 7.711500000000
|
||||
216 1 17.759500000000 13.981980144100 5.141000000000
|
||||
217 1 0.000000000000 18.642640192133 7.711500000000
|
||||
218 1 0.000000000000 16.778376172920 5.141000000000
|
||||
219 1 1.614500000000 21.439036220953 7.711500000000
|
||||
220 1 1.614500000000 19.574772201740 5.141000000000
|
||||
221 1 3.229000000000 18.642640192133 7.711500000000
|
||||
222 1 3.229000000000 16.778376172920 5.141000000000
|
||||
223 1 4.843500000000 21.439036220953 7.711500000000
|
||||
224 1 4.843500000000 19.574772201740 5.141000000000
|
||||
225 1 6.458000000000 18.642640192133 7.711500000000
|
||||
226 1 6.458000000000 16.778376172920 5.141000000000
|
||||
227 1 8.072500000000 21.439036220953 7.711500000000
|
||||
228 1 8.072500000000 19.574772201740 5.141000000000
|
||||
229 1 9.687000000000 18.642640192133 7.711500000000
|
||||
230 1 9.687000000000 16.778376172920 5.141000000000
|
||||
231 1 11.301500000000 21.439036220953 7.711500000000
|
||||
232 1 11.301500000000 19.574772201740 5.141000000000
|
||||
233 1 12.916000000000 18.642640192133 7.711500000000
|
||||
234 1 12.916000000000 16.778376172920 5.141000000000
|
||||
235 1 14.530500000000 21.439036220953 7.711500000000
|
||||
236 1 14.530500000000 19.574772201740 5.141000000000
|
||||
237 1 16.145000000000 18.642640192133 7.711500000000
|
||||
238 1 16.145000000000 16.778376172920 5.141000000000
|
||||
239 1 17.759500000000 21.439036220953 7.711500000000
|
||||
240 1 17.759500000000 19.574772201740 5.141000000000
|
||||
241 1 0.000000000000 24.235432249773 7.711500000000
|
||||
242 1 0.000000000000 22.371168230560 5.141000000000
|
||||
243 1 1.614500000000 27.031828278593 7.711500000000
|
||||
244 1 1.614500000000 25.167564259380 5.141000000000
|
||||
245 1 3.229000000000 24.235432249773 7.711500000000
|
||||
246 1 3.229000000000 22.371168230560 5.141000000000
|
||||
247 1 4.843500000000 27.031828278593 7.711500000000
|
||||
248 1 4.843500000000 25.167564259380 5.141000000000
|
||||
249 1 6.458000000000 24.235432249773 7.711500000000
|
||||
250 1 6.458000000000 22.371168230560 5.141000000000
|
||||
251 1 8.072500000000 27.031828278593 7.711500000000
|
||||
252 1 8.072500000000 25.167564259380 5.141000000000
|
||||
253 1 9.687000000000 24.235432249773 7.711500000000
|
||||
254 1 9.687000000000 22.371168230560 5.141000000000
|
||||
255 1 11.301500000000 27.031828278593 7.711500000000
|
||||
256 1 11.301500000000 25.167564259380 5.141000000000
|
||||
257 1 12.916000000000 24.235432249773 7.711500000000
|
||||
258 1 12.916000000000 22.371168230560 5.141000000000
|
||||
259 1 14.530500000000 27.031828278593 7.711500000000
|
||||
260 1 14.530500000000 25.167564259380 5.141000000000
|
||||
261 1 16.145000000000 24.235432249773 7.711500000000
|
||||
262 1 16.145000000000 22.371168230560 5.141000000000
|
||||
263 1 17.759500000000 27.031828278593 7.711500000000
|
||||
264 1 17.759500000000 25.167564259380 5.141000000000
|
||||
265 1 0.000000000000 29.828224307413 7.711500000000
|
||||
266 1 0.000000000000 27.963960288200 5.141000000000
|
||||
267 1 1.614500000000 32.624620336233 7.711500000000
|
||||
268 1 1.614500000000 30.760356317019 5.141000000000
|
||||
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|
||||
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
55
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lda_scalings.dat
Normal file
@ -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
1
examples/PACKAGES/sna_nnn_slcsa/dir.slcsa/lr_bias.dat
Normal file
@ -0,0 +1 @@
|
||||
-6.32012657 5.62127377 1.19871662 -0.49986382
|
||||
@ -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
|
||||
@ -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
|
||||
@ -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
57
examples/PACKAGES/sna_nnn_slcsa/in.slcsa
Normal file
@ -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
180
examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.1
Normal file
@ -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
180
examples/PACKAGES/sna_nnn_slcsa/log.12Dec23.slcsa.g++.4
Normal file
@ -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
|
||||
@ -12,7 +12,8 @@ ewald
|
||||
ewald-alpha 0.4
|
||||
pewald-alpha 0.5
|
||||
ewald-cutoff 7.0
|
||||
#pme-grid 60 45 45
|
||||
pme-grid 60 48 48
|
||||
pme-order 5
|
||||
polar-eps 0.00001
|
||||
#pme-grid 15 12 12
|
||||
#polar-eps 0.0002
|
||||
pme-order 5
|
||||
|
||||
@ -50,5 +50,6 @@ fix 10 all balance 50 0.9 rcb
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
timestep 0.001
|
||||
|
||||
run 10000
|
||||
|
||||
@ -59,5 +59,6 @@ fix 10 all balance 50 0.9 rcb
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
timestep 0.001
|
||||
|
||||
run 10000
|
||||
|
||||
@ -58,5 +58,6 @@ fix 10 all balance 50 0.9 rcb
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
timestep 0.001
|
||||
|
||||
run 40000
|
||||
|
||||
@ -1,242 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.000778913 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
|
||||
|
||||
special_bonds lj/coul 0 1 1
|
||||
0 = max # of 1-2 neighbors
|
||||
1 = max # of special neighbors
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
6 = max # of special neighbors
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
comm_modify cutoff 10.0 # because bonds stretch a long ways
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 10
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.167 | 5.177 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -2.2032569 3.1039469 2 1.0193906
|
||||
100 27.623422 -6.228166 2.6542136 1.0803324 1.0027701
|
||||
200 33.35302 -15.746749 3.2018248 1.1246537 1.0027701
|
||||
300 39.17734 -24.1557 4.9116986 1.1468144 1.0027701
|
||||
400 41.660701 -27.615203 8.6214678 1.2077562 1.0027701
|
||||
500 37.154935 -24.096954 3.2656298 1.2243767 1.0083102
|
||||
600 35.062196 -21.527799 2.3688444 1.1800554 1.0027701
|
||||
700 36.962955 -22.265373 3.0233424 1.1800554 1.0083102
|
||||
800 38.514356 -24.625735 5.2876402 1.2077562 1.0027701
|
||||
900 37.840168 -24.069158 4.443617 1.2022161 1.0083102
|
||||
1000 36.429396 -23.978878 7.2603394 1.1966759 1.0027701
|
||||
1100 34.75827 -22.743232 6.6304628 1.1745152 1.0083102
|
||||
1200 31.057199 -21.46544 3.7869701 1.1634349 1.0083102
|
||||
1300 33.127345 -22.426161 5.824726 1.0858726 1.0027701
|
||||
1400 31.678654 -21.604473 3.2219261 1.0360111 1.0083102
|
||||
1500 28.345212 -18.030807 0.93335223 1.1191136 1.0027701
|
||||
1600 26.031412 -15.389052 0.82549542 1.1080332 1.0027701
|
||||
1700 25.082832 -13.48625 1.0006592 1.0858726 1.0027701
|
||||
1800 25.673875 -13.965883 0.54607043 1.0692521 1.0027701
|
||||
1900 26.530842 -13.979318 2.0285449 1.1024931 1.0027701
|
||||
2000 25.910771 -14.244515 1.9592232 1.1191136 1.0027701
|
||||
2100 28.505636 -16.220559 1.7154775 1.1191136 1.0027701
|
||||
2200 28.142753 -15.564302 2.9946076 1.1135734 1.0027701
|
||||
2300 26.606225 -13.734442 1.4589278 1.0083102 1.0083102
|
||||
2400 25.664988 -12.389759 1.3450183 1.0360111 1.0027701
|
||||
2500 25.145328 -11.815173 0.48162788 1.0360111 1.0027701
|
||||
2600 26.654868 -13.916929 2.8361012 1.0581717 1.0083102
|
||||
2700 27.3758 -15.495452 4.1206412 1.0360111 1.0027701
|
||||
2800 23.60864 -14.520038 1.8948923 1.0193906 1.0027701
|
||||
2900 20.604557 -12.901121 0.17526991 1.0138504 1.0027701
|
||||
3000 20.852473 -12.756946 -0.44987285 1.0360111 1.0027701
|
||||
3100 21.934986 -12.797691 0.76186765 1.0415512 1.0027701
|
||||
3200 23.293263 -12.368233 0.021937309 1.0526316 1.0027701
|
||||
3300 22.091492 -10.88605 0.013006632 1.0415512 1.0083102
|
||||
3400 23.535429 -10.937804 2.0738989 1.0360111 1.0027701
|
||||
3500 24.503573 -12.202994 1.126785 1.0581717 1.0027701
|
||||
3600 23.54503 -12.745709 0.39022194 1.0858726 1.0027701
|
||||
3700 22.658187 -10.986188 -0.18869692 1.0692521 1.0027701
|
||||
3800 21.282045 -9.7879088 -0.061253454 1.0193906 1.0027701
|
||||
3900 20.571754 -9.1157993 -1.0178917 1.0526316 1.0027701
|
||||
4000 23.779702 -10.230328 1.0778525 1.0581717 1.0083102
|
||||
4100 23.675854 -10.63724 0.59402249 1.0415512 1.0027701
|
||||
4200 24.058963 -11.89505 0.3866378 1.0526316 1.0027701
|
||||
4300 22.683721 -11.358978 1.8269036 1.0470914 1.0083102
|
||||
4400 23.002345 -11.081443 0.4529456 1.0415512 1.0027701
|
||||
4500 21.984542 -10.233276 -0.60718244 1.0415512 1.0083102
|
||||
4600 22.079237 -9.979061 0.53013572 1.0415512 1.0027701
|
||||
4700 22.336961 -10.323583 -0.37512832 1.0249307 1.0027701
|
||||
4800 23.351699 -10.143724 0.95694397 1.0470914 1.0027701
|
||||
4900 23.643954 -10.687354 1.6062522 1.0858726 1.0083102
|
||||
5000 25.158132 -11.532398 1.3083639 1.0914127 1.0027701
|
||||
5100 23.755521 -10.978548 0.60587307 1.0470914 1.0027701
|
||||
5200 21.842692 -10.443216 -0.41185899 1.0637119 1.0027701
|
||||
5300 22.828066 -10.871114 1.1754353 1.0470914 1.0027701
|
||||
5400 24.883977 -12.39165 0.65101173 1.0470914 1.0027701
|
||||
5500 22.908286 -11.419431 1.4712698 1.0637119 1.0027701
|
||||
5600 22.718634 -12.083974 1.5706808 1.0526316 1.0027701
|
||||
5700 23.080763 -11.464882 1.2979578 1.0304709 1.0083102
|
||||
5800 21.877026 -11.483185 0.279772 1.0360111 1.0027701
|
||||
5900 22.526809 -10.868636 0.37121786 1.0637119 1.0083102
|
||||
6000 22.908857 -10.311118 0.58244569 1.0526316 1.0083102
|
||||
6100 22.399847 -10.222706 0.87875674 1.0858726 1.0027701
|
||||
6200 22.623463 -10.035541 -0.25811274 1.0304709 1.0027701
|
||||
6300 21.518006 -10.017552 -0.98187611 1.0470914 1.0083102
|
||||
6400 21.269816 -11.297716 0.20058535 1.0138504 1.0027701
|
||||
6500 23.362834 -11.263306 0.47670072 1.0692521 1.0027701
|
||||
6600 23.705236 -12.358492 -0.63286237 1.0027701 1.0027701
|
||||
6700 22.410623 -10.849516 0.57027834 1.0581717 1.0083102
|
||||
6800 21.661639 -9.3981379 0.38726515 1.0470914 1.0027701
|
||||
6900 21.856521 -8.8451751 0.053822789 1.0304709 1.0027701
|
||||
7000 21.069495 -8.6443387 -0.10412144 1.0193906 1.0027701
|
||||
7100 22.305494 -10.098469 -0.22662961 1.0581717 1.0027701
|
||||
7200 23.52884 -11.055929 -0.099869868 1.0692521 1.0027701
|
||||
7300 24.042008 -11.411758 2.0528788 1.0415512 1.0027701
|
||||
7400 22.870777 -12.408763 0.33346225 1.0249307 1.0027701
|
||||
7500 21.290152 -10.963058 0.26940112 1.0083102 1.0027701
|
||||
7600 21.702686 -10.36214 0.84057004 1.0083102 1.0027701
|
||||
7700 22.478034 -10.832724 -0.70855164 1.0747922 1.0027701
|
||||
7800 22.856853 -11.161008 -0.88354803 1.0083102 1.0083102
|
||||
7900 22.579842 -10.789899 0.40865274 1.0360111 1.0027701
|
||||
8000 24.364281 -12.116023 -0.44788445 1.0249307 1.0083102
|
||||
8100 22.993409 -10.261331 0.44712215 1.0193906 1.0027701
|
||||
8200 23.006207 -10.723372 1.2357091 1.0415512 1.0083102
|
||||
8300 23.292233 -10.041314 2.143692 1.0581717 1.0027701
|
||||
8400 21.658087 -10.089378 -0.25838681 1.0083102 1.0027701
|
||||
8500 23.268456 -10.356603 0.089787317 1.0526316 1.0083102
|
||||
8600 22.572019 -10.32801 0.12320758 1.0526316 1.0027701
|
||||
8700 22.970465 -10.662456 0.57027398 1.0581717 1.0083102
|
||||
8800 23.515552 -10.415842 1.0048598 1.0138504 1.0083102
|
||||
8900 22.733961 -10.343495 0.19917627 1.0360111 1.0083102
|
||||
9000 21.835458 -9.8740971 -1.0653164 1.0193906 1.0027701
|
||||
9100 22.062821 -9.2303832 0.21428267 1.0415512 1.0083102
|
||||
9200 23.020404 -10.321542 -0.48757848 1.0193906 1.0083102
|
||||
9300 22.529362 -9.2916938 0.57056277 1.0415512 1.0027701
|
||||
9400 23.301911 -10.538876 0.80637627 1.0138504 1.0027701
|
||||
9500 21.984286 -9.4754676 -0.19048233 1.0193906 1.0027701
|
||||
9600 23.710224 -10.274983 0.72268146 1.0249307 1.0027701
|
||||
9700 22.317038 -9.3509008 -0.45727658 1.0360111 1.0027701
|
||||
9800 23.41615 -10.026331 -0.45909049 1.0415512 1.0027701
|
||||
9900 22.130299 -11.18528 -0.15359132 1.0747922 1.0027701
|
||||
10000 23.273859 -11.337403 0.4036321 1.0304709 1.0083102
|
||||
Loop time of 1.18289 on 2 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 3652073.393 tau/day, 8453.874 timesteps/s
|
||||
97.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.25191 | 0.25685 | 0.2618 | 1.0 | 21.71
|
||||
Bond | 0.097655 | 0.098332 | 0.099009 | 0.2 | 8.31
|
||||
Neigh | 0.53258 | 0.53993 | 0.54728 | 1.0 | 45.65
|
||||
Comm | 0.13457 | 0.15372 | 0.17288 | 4.9 | 13.00
|
||||
Output | 0.0013587 | 0.0016007 | 0.0018427 | 0.6 | 0.14
|
||||
Modify | 0.074109 | 0.074314 | 0.074518 | 0.1 | 6.28
|
||||
Other | | 0.05813 | | | 4.91
|
||||
|
||||
Nlocal: 180.5 ave 182 max 179 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 172.5 ave 175 max 170 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 1421 ave 1488 max 1354 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 2842
|
||||
Ave neighs/atom = 7.87258
|
||||
Ave special neighs/atom = 5.61773
|
||||
Neighbor list builds = 4884
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
@ -1,242 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.00067687 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
|
||||
|
||||
special_bonds lj/coul 0 1 1
|
||||
0 = max # of 1-2 neighbors
|
||||
1 = max # of special neighbors
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
6 = max # of special neighbors
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
comm_modify cutoff 10.0 # because bonds stretch a long ways
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 10
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.122 | 5.141 | 5.174 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
|
||||
100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102
|
||||
200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906
|
||||
300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906
|
||||
400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102
|
||||
500 37.154928 -24.096946 3.2656177 1.3296399 1.0304709
|
||||
600 35.059873 -21.524223 2.3729526 1.3296399 1.0083102
|
||||
700 36.735117 -22.012675 3.266197 1.3296399 1.0083102
|
||||
800 39.218223 -25.076176 4.7162461 1.4182825 1.0193906
|
||||
900 38.003628 -24.598176 3.4651756 1.4958449 1.0083102
|
||||
1000 37.599298 -25.117714 4.6714491 1.2963989 1.0193906
|
||||
1100 35.587211 -24.476201 4.8766816 1.2077562 1.0083102
|
||||
1200 33.05745 -21.457847 4.7304313 1.2188366 1.0193906
|
||||
1300 35.505899 -20.103017 7.0543469 1.1523546 1.0193906
|
||||
1400 32.687958 -18.411286 2.8022421 1.1523546 1.0083102
|
||||
1500 30.681103 -13.979491 1.5780815 1.1523546 1.0083102
|
||||
1600 28.134276 -12.408217 1.4370834 1.2188366 1.0193906
|
||||
1700 29.150676 -12.486223 1.7118526 1.1745152 1.0083102
|
||||
1800 29.456937 -11.386522 2.0484739 1.1966759 1.0193906
|
||||
1900 28.029998 -11.168436 0.38519481 1.1080332 1.0193906
|
||||
2000 29.476997 -12.337678 1.8878345 1.1523546 1.0083102
|
||||
2100 30.113294 -12.201714 2.8003366 1.1634349 1.0193906
|
||||
2200 31.599067 -13.710787 2.5654923 1.2188366 1.0083102
|
||||
2300 31.333799 -12.269386 1.9573739 1.1412742 1.0193906
|
||||
2400 28.587094 -10.98229 2.090581 1.1745152 1.0083102
|
||||
2500 28.012332 -11.416553 2.3293146 1.1855956 1.0083102
|
||||
2600 28.703189 -13.33369 2.7247345 1.1080332 1.0083102
|
||||
2700 26.933934 -13.546384 0.71447362 1.0415512 1.0304709
|
||||
2800 24.556936 -12.231427 0.012081842 1.0526316 1.0193906
|
||||
2900 24.362943 -10.921093 -0.6063159 1.0858726 1.0193906
|
||||
3000 24.583358 -10.025143 0.35975315 1.0637119 1.0083102
|
||||
3100 26.119046 -10.124317 0.75140102 1.0415512 1.0193906
|
||||
3200 27.665317 -11.418452 0.39942176 1.1301939 1.0083102
|
||||
3300 27.771434 -9.9777413 0.94693011 1.1080332 1.0083102
|
||||
3400 25.692188 -9.9016885 2.2582772 1.0415512 1.0083102
|
||||
3500 27.009276 -10.504438 0.98279258 1.1301939 1.0083102
|
||||
3600 26.082843 -9.4359595 -0.030819747 1.1301939 1.0083102
|
||||
3700 23.956851 -8.4601884 -0.45748969 1.0858726 1.0304709
|
||||
3800 24.92141 -8.3315871 -0.19512647 1.0969529 1.0083102
|
||||
3900 26.048044 -9.6299934 0.40522014 1.0858726 1.0083102
|
||||
4000 26.558961 -10.032084 0.56213613 1.1745152 1.0083102
|
||||
4100 26.949686 -10.133598 1.0140825 1.0747922 1.0083102
|
||||
4200 25.868196 -9.3971859 1.2758465 1.0969529 1.0083102
|
||||
4300 24.563369 -9.5992996 0.17389949 1.1191136 1.0193906
|
||||
4400 24.032818 -10.002668 0.10233743 1.0969529 1.0083102
|
||||
4500 25.281577 -9.948799 0.7590423 1.1523546 1.0083102
|
||||
4600 25.010901 -10.195479 -0.24424931 1.0747922 1.0193906
|
||||
4700 25.062368 -9.2973021 1.1755931 1.0858726 1.0193906
|
||||
4800 25.70912 -8.890895 1.0780397 1.1080332 1.0193906
|
||||
4900 26.027757 -10.205469 1.0644859 1.1080332 1.0083102
|
||||
5000 25.845739 -9.8511049 0.49059257 1.1301939 1.0193906
|
||||
5100 25.614064 -9.0396911 0.40825814 1.0526316 1.0304709
|
||||
5200 25.548135 -9.000613 0.81571441 1.1080332 1.0083102
|
||||
5300 26.592601 -9.2385129 1.4983434 1.0637119 1.0193906
|
||||
5400 26.230779 -9.8226036 1.0072462 1.0858726 1.0083102
|
||||
5500 26.809887 -9.9569954 1.4074968 1.0415512 1.0083102
|
||||
5600 25.722206 -10.240487 -0.5216434 1.0747922 1.0193906
|
||||
5700 24.973866 -9.0820997 0.92104357 1.0193906 1.0083102
|
||||
5800 24.257134 -9.5439897 -0.75290789 1.0858726 1.0083102
|
||||
5900 25.524917 -8.9920216 1.2049479 1.1191136 1.0083102
|
||||
6000 24.816532 -9.5865764 -0.66634446 1.0637119 1.0193906
|
||||
6100 27.034385 -9.4017037 1.0769494 1.0969529 1.0083102
|
||||
6200 24.19144 -8.2292864 0.97913204 1.0415512 1.0193906
|
||||
6300 26.112877 -9.1531212 0.77578963 1.0526316 1.0193906
|
||||
6400 25.820541 -9.9662231 -0.092724413 1.0969529 1.0193906
|
||||
6500 26.181404 -9.5875764 -0.30106405 1.1634349 1.0083102
|
||||
6600 27.770851 -8.8366116 0.94545206 1.0304709 1.0193906
|
||||
6700 26.065489 -9.8223382 0.24640067 1.0526316 1.0193906
|
||||
6800 27.468165 -10.160923 2.7263738 1.0747922 1.0304709
|
||||
6900 27.317955 -10.356911 1.131609 1.0526316 1.0304709
|
||||
7000 26.343789 -9.9153453 1.0385354 1.0858726 1.0193906
|
||||
7100 24.366577 -8.9243936 0.37685043 1.0526316 1.0193906
|
||||
7200 25.570042 -8.9195237 0.44206575 1.0637119 1.0193906
|
||||
7300 24.635046 -8.4524117 -0.20581694 1.0193906 1.0193906
|
||||
7400 27.161863 -7.9885934 1.1323072 1.0858726 1.0193906
|
||||
7500 26.8044 -9.5703931 0.69476535 1.0858726 1.0193906
|
||||
7600 27.381006 -10.702178 -0.20230101 1.0526316 1.0083102
|
||||
7700 26.507406 -9.828117 0.50115907 1.0415512 1.0193906
|
||||
7800 25.945271 -8.9912842 0.89121191 1.0747922 1.0083102
|
||||
7900 24.498681 -7.7193231 -0.63874494 1.0858726 1.0083102
|
||||
8000 24.517408 -7.6046107 -0.91642337 1.0415512 1.0083102
|
||||
8100 26.388387 -8.1883906 0.093136981 1.1080332 1.0193906
|
||||
8200 26.261054 -8.7223732 -0.086859057 1.0747922 1.0083102
|
||||
8300 26.287026 -9.2583895 0.79506804 1.0858726 1.0083102
|
||||
8400 24.691375 -9.0701909 -0.40058151 1.0637119 1.0193906
|
||||
8500 25.390612 -7.9499801 0.59874113 1.1412742 1.0193906
|
||||
8600 26.84383 -8.5520984 0.37618599 1.0637119 1.0083102
|
||||
8700 25.685137 -7.688836 0.035978149 1.0415512 1.0193906
|
||||
8800 26.614591 -9.0444146 0.20671465 1.0193906 1.0083102
|
||||
8900 25.782718 -8.2594705 0.54378816 1.0747922 1.0304709
|
||||
9000 26.026886 -8.6777252 0.25418163 1.1191136 1.0083102
|
||||
9100 27.246916 -9.0307861 1.211131 1.0526316 1.0193906
|
||||
9200 27.282948 -9.180029 -0.0056269613 1.0747922 1.0083102
|
||||
9300 27.029692 -8.7791461 0.35971649 1.0304709 1.0083102
|
||||
9400 26.549013 -7.5083174 0.77607249 1.0969529 1.0193906
|
||||
9500 25.533731 -9.2763668 0.28360762 1.0969529 1.0083102
|
||||
9600 27.997538 -9.2766769 1.6968428 1.0637119 1.0083102
|
||||
9700 26.977436 -9.21372 1.8007256 1.0637119 1.0083102
|
||||
9800 25.547091 -9.1024445 -0.29158273 1.0969529 1.0193906
|
||||
9900 26.378841 -8.7645665 1.0385835 1.1080332 1.0083102
|
||||
10000 26.699368 -8.5450739 0.19591452 1.0526316 1.0193906
|
||||
Loop time of 0.916576 on 4 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 4713193.307 tau/day, 10910.170 timesteps/s
|
||||
92.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10915 | 0.12374 | 0.14167 | 3.5 | 13.50
|
||||
Bond | 0.047075 | 0.049849 | 0.054161 | 1.2 | 5.44
|
||||
Neigh | 0.31176 | 0.3246 | 0.3384 | 1.7 | 35.41
|
||||
Comm | 0.24271 | 0.26717 | 0.30549 | 4.9 | 29.15
|
||||
Output | 0.0017068 | 0.0021075 | 0.0031145 | 1.3 | 0.23
|
||||
Modify | 0.064639 | 0.065705 | 0.067641 | 0.5 | 7.17
|
||||
Other | | 0.08341 | | | 9.10
|
||||
|
||||
Nlocal: 90.25 ave 92 max 89 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
Nghost: 248.25 ave 264 max 230 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Neighs: 569.5 ave 657 max 519 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 2278
|
||||
Ave neighs/atom = 6.31025
|
||||
Ave special neighs/atom = 5.61773
|
||||
Neighbor list builds = 4964
|
||||
Dangerous builds = 14
|
||||
Total wall time: 0:00:00
|
||||
@ -1,541 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
|
||||
# careful not to slam into wall too hard
|
||||
|
||||
variable v index 0.3
|
||||
variable w index 0.08
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.000762701 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 0.3 $w 0 sum yes
|
||||
velocity all set 0.3 0.08 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
30 = max # of 1-3 neighbors
|
||||
180 = max # of 1-4 neighbors
|
||||
36 = max # of special neighbors
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 40000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.079 | 7.108 | 7.137 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 0.57437856 0 0.26099453 2 1.0193906
|
||||
100 0.29756515 0 0.10149401 1.0027701 1.0027701
|
||||
200 0.35394813 0 0.075159099 1.0027701 1.0083102
|
||||
300 0.39245849 0 0.033002384 1.0027701 1.0027701
|
||||
400 0.34078347 0 -0.020825841 1.0083102 1.0027701
|
||||
500 0.35201095 0 -0.062637506 1.0027701 1.0027701
|
||||
600 0.34014717 0 -0.11122965 1.0249307 1.0027701
|
||||
700 0.3323524 0 -0.11598015 1.0083102 1.0027701
|
||||
800 0.35116047 0 -0.096162395 1.0138504 1.0027701
|
||||
900 0.35695352 0 -0.01385176 1.0249307 1.0027701
|
||||
1000 0.36986539 0 0.056772858 1.0027701 1.0027701
|
||||
1100 0.34584644 0 0.084941323 1.0138504 1.0027701
|
||||
1200 0.31921435 0 0.10545078 1.0138504 1.0027701
|
||||
1300 0.32952819 0 0.124902 1.0027701 1.0027701
|
||||
1400 0.34497365 0 0.12662081 1.0138504 1.0027701
|
||||
1500 0.33429243 0 0.096230972 1.0193906 1.0027701
|
||||
1600 0.33765387 0 0.025800542 1.0193906 1.0027701
|
||||
1700 0.35134464 0 -0.04422593 1.0083102 1.0027701
|
||||
1800 0.35003859 0 -0.096745576 1.0083102 1.0083102
|
||||
1900 0.33839618 0 -0.095465943 1.0027701 1.0027701
|
||||
2000 0.33732078 0 -0.094652802 1.0027701 1.0027701
|
||||
2100 0.34552238 0 -0.076729261 1.0083102 1.0027701
|
||||
2200 0.34893142 0 -0.036853228 1.0083102 1.0083102
|
||||
2300 0.35379341 0 0.021124847 1.0193906 1.0027701
|
||||
2400 0.34829744 0 0.09230184 1.0027701 1.0027701
|
||||
2500 0.33038141 0 0.1399855 1.0027701 1.0083102
|
||||
2600 0.30983019 0 0.12754742 1.0083102 1.0027701
|
||||
2700 0.32992561 0 0.10485138 1.0193906 1.0027701
|
||||
2800 0.34604747 0 0.066174138 1.0083102 1.0027701
|
||||
2900 0.3444791 0 0.036590652 1.0083102 1.0083102
|
||||
3000 0.34721342 0 -0.023793368 1.0138504 1.0027701
|
||||
3100 0.33404314 0 -0.08374223 1.0083102 1.0027701
|
||||
3200 0.33019355 0 -0.12715599 1.0083102 1.0027701
|
||||
3300 0.33515177 0 -0.12217394 1.0083102 1.0027701
|
||||
3400 0.33628481 0 -0.070877624 1.0083102 1.0027701
|
||||
3500 0.34257038 0 -0.021612062 1.0027701 1.0027701
|
||||
3600 0.32838009 0 0.030131228 1.0027701 1.0027701
|
||||
3700 0.34462142 0 0.074586378 1.0138504 1.0027701
|
||||
3800 0.30891825 0 0.10605673 1.0138504 1.0027701
|
||||
3900 0.33847951 0 0.13956139 1.0027701 1.0027701
|
||||
4000 0.32952079 0 0.12688129 1.0027701 1.0027701
|
||||
4100 0.32646772 0 0.081089042 1.0083102 1.0027701
|
||||
4200 0.35399503 0 0.013422873 1.0027701 1.0027701
|
||||
4300 0.33154914 0 -0.050919508 1.0027701 1.0083102
|
||||
4400 0.34113556 0 -0.083171 1.0249307 1.0027701
|
||||
4500 0.32651708 0 -0.1063133 1.0193906 1.0027701
|
||||
4600 0.34359609 0 -0.1076395 1.0027701 1.0027701
|
||||
4700 0.34973537 0 -0.088231606 1.0138504 1.0027701
|
||||
4800 0.35198515 0 -0.020901044 1.0027701 1.0027701
|
||||
4900 0.35187284 0 0.043645941 1.0193906 1.0027701
|
||||
5000 0.34887336 0 0.095698609 1.0027701 1.0027701
|
||||
5100 0.30308163 0 0.11649328 1.0138504 1.0027701
|
||||
5200 0.32401285 0 0.12072411 1.0083102 1.0083102
|
||||
5300 0.33025072 0 0.10933161 1.0138504 1.0027701
|
||||
5400 0.33288012 0 0.078356448 1.0083102 1.0027701
|
||||
5500 0.35142492 0 0.036958063 1.0027701 1.0027701
|
||||
5600 0.35125368 0 -0.041371343 1.0193906 1.0027701
|
||||
5700 0.34547744 0 -0.096450846 1.0193906 1.0027701
|
||||
5800 0.30939887 0 -0.12356656 1.0027701 1.0083102
|
||||
5900 0.32315628 0 -0.11338676 1.0083102 1.0027701
|
||||
6000 0.34117485 0 -0.066198961 1.0027701 1.0027701
|
||||
6100 0.35298043 0 -0.016172816 1.0138504 1.0027701
|
||||
6200 0.35130653 0 0.027660468 1.0027701 1.0027701
|
||||
6300 0.35398766 0 0.087221238 1.0027701 1.0027701
|
||||
6400 0.30963379 0 0.11990957 1.0138504 1.0027701
|
||||
6500 0.3174541 0 0.14103528 1.0083102 1.0083102
|
||||
6600 0.31989791 0 0.11575506 1.0083102 1.0083102
|
||||
6700 0.33811477 0 0.060747353 1.0083102 1.0083102
|
||||
6800 0.3424043 0 0.010357152 1.0083102 1.0027701
|
||||
6900 0.34804319 0 -0.042621786 1.0083102 1.0027701
|
||||
7000 0.35357865 0 -0.067248959 1.0027701 1.0027701
|
||||
7100 0.33556885 0 -0.10983726 1.0083102 1.0027701
|
||||
7200 0.33531101 0 -0.112179 1.0027701 1.0027701
|
||||
7300 0.35742607 0 -0.078405267 1.0083102 1.0027701
|
||||
7400 0.34577559 0 -0.01985432 1.0027701 1.0083102
|
||||
7500 0.3498641 0 0.052289439 1.0027701 1.0027701
|
||||
7600 0.33773715 0 0.092939035 1.0027701 1.0027701
|
||||
7700 0.33093497 0 0.11924405 1.0083102 1.0027701
|
||||
7800 0.31435814 0 0.12701724 1.0027701 1.0027701
|
||||
7900 0.33132217 0 0.10793075 1.0083102 1.0027701
|
||||
8000 0.33451798 0 0.077993125 1.0027701 1.0027701
|
||||
8100 0.35188371 0 0.019929977 1.0083102 1.0083102
|
||||
8200 0.33645742 0 -0.039302079 1.0027701 1.0027701
|
||||
8300 0.3415632 0 -0.098067982 1.0138504 1.0027701
|
||||
8400 0.30619282 0 -0.12952879 1.0138504 1.0027701
|
||||
8500 0.34446484 0 -0.098084709 1.0027701 1.0027701
|
||||
8600 0.33761673 0 -0.07069818 1.0027701 1.0027701
|
||||
8700 0.34495452 0 -0.022458056 1.0083102 1.0027701
|
||||
8800 0.33502983 0 0.027742411 1.0027701 1.0027701
|
||||
8900 0.35418591 0 0.092390134 1.0083102 1.0083102
|
||||
9000 0.31648387 0 0.12467398 1.0083102 1.0027701
|
||||
9100 0.33994825 0 0.14460327 1.0138504 1.0027701
|
||||
9200 0.33822571 0 0.11273284 1.0027701 1.0027701
|
||||
9300 0.33260773 0 0.060063671 1.0083102 1.0083102
|
||||
9400 0.36140305 0 0.021427642 1.0138504 1.0027701
|
||||
9500 0.34273562 0 -0.034064202 1.0083102 1.0027701
|
||||
9600 0.33867054 0 -0.089076906 1.0138504 1.0027701
|
||||
9700 0.32088235 0 -0.12027075 1.0138504 1.0083102
|
||||
9800 0.3320823 0 -0.11602794 1.0138504 1.0027701
|
||||
9900 0.33916442 0 -0.080281044 1.0083102 1.0027701
|
||||
10000 0.34852268 0 -0.01000914 1.0083102 1.0083102
|
||||
10100 0.32955942 0 0.04258493 1.0027701 1.0083102
|
||||
10200 0.34487898 0 0.086971308 1.0083102 1.0027701
|
||||
10300 0.32325593 0 0.11558149 1.0138504 1.0027701
|
||||
10400 0.30927871 0 0.12239437 1.0027701 1.0027701
|
||||
10500 0.33176799 0 0.12285937 1.0138504 1.0083102
|
||||
10600 0.35120027 0 0.084897432 1.0027701 1.0027701
|
||||
10700 0.33129697 0 0.0053089279 1.0138504 1.0027701
|
||||
10800 0.36028769 0 -0.04280715 1.0083102 1.0027701
|
||||
10900 0.35552287 0 -0.084955999 1.0138504 1.0027701
|
||||
11000 0.3406024 0 -0.096554577 1.0027701 1.0027701
|
||||
11100 0.33041202 0 -0.10703492 1.0138504 1.0027701
|
||||
11200 0.32442686 0 -0.084328121 1.0193906 1.0027701
|
||||
11300 0.35952468 0 -0.020191965 1.0083102 1.0027701
|
||||
11400 0.34610624 0 0.03440148 1.0138504 1.0027701
|
||||
11500 0.3415612 0 0.1041929 1.0027701 1.0027701
|
||||
11600 0.34040042 0 0.13215705 1.0138504 1.0027701
|
||||
11700 0.33555094 0 0.12738686 1.0193906 1.0027701
|
||||
11800 0.3458647 0 0.10963398 1.0027701 1.0083102
|
||||
11900 0.33836678 0 0.067253864 1.0138504 1.0027701
|
||||
12000 0.34853314 0 0.03201448 1.0027701 1.0027701
|
||||
12100 0.34600048 0 -0.034833402 1.0083102 1.0027701
|
||||
12200 0.33145631 0 -0.09865675 1.0083102 1.0027701
|
||||
12300 0.32848884 0 -0.1248489 1.0083102 1.0027701
|
||||
12400 0.3321344 0 -0.11266575 1.0027701 1.0083102
|
||||
12500 0.32622305 0 -0.061634993 1.0083102 1.0083102
|
||||
12600 0.36213537 0 -0.0090593315 1.0138504 1.0027701
|
||||
12700 0.34673866 0 0.036734645 1.0138504 1.0027701
|
||||
12800 0.34606618 0 0.086267678 1.0138504 1.0027701
|
||||
12900 0.34271431 0 0.12415522 1.0027701 1.0027701
|
||||
13000 0.31993287 0 0.13879926 1.0027701 1.0083102
|
||||
13100 0.3422918 0 0.11978905 1.0083102 1.0027701
|
||||
13200 0.33055236 0 0.062620483 1.0083102 1.0027701
|
||||
13300 0.34652207 0 0.0043833459 1.0138504 1.0027701
|
||||
13400 0.33574661 0 -0.04691024 1.0027701 1.0027701
|
||||
13500 0.33940837 0 -0.074241604 1.0027701 1.0083102
|
||||
13600 0.32093414 0 -0.1078027 1.0138504 1.0083102
|
||||
13700 0.34336597 0 -0.10544097 1.0027701 1.0027701
|
||||
13800 0.35806461 0 -0.072531559 1.0027701 1.0027701
|
||||
13900 0.35209713 0 -0.018851408 1.0083102 1.0083102
|
||||
14000 0.35702629 0 0.061046366 1.0027701 1.0027701
|
||||
14100 0.33234093 0 0.094086465 1.0027701 1.0027701
|
||||
14200 0.3459466 0 0.12186656 1.0027701 1.0027701
|
||||
14300 0.3327428 0 0.11396572 1.0027701 1.0027701
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38700 0.33843057 0 0.076264534 1.0027701 1.0027701
|
||||
38800 0.31350741 0 0.064733869 1.0083102 1.0027701
|
||||
38900 0.31943061 0 0.067836769 1.0083102 1.0027701
|
||||
39000 0.33775583 0 0.0788316 1.0083102 1.0083102
|
||||
39100 0.34256036 0 0.075874935 1.0027701 1.0027701
|
||||
39200 0.33128527 0 0.071610976 1.0193906 1.0027701
|
||||
39300 0.34519653 0 0.046257301 1.0083102 1.0083102
|
||||
39400 0.34351844 0 0.052422917 1.0027701 1.0027701
|
||||
39500 0.35716037 0 0.048916058 1.0083102 1.0027701
|
||||
39600 0.34000737 0 0.016149089 1.0083102 1.0027701
|
||||
39700 0.34587892 0 0.021619621 1.0083102 1.0083102
|
||||
39800 0.34878036 0 0.0092881327 1.0083102 1.0027701
|
||||
39900 0.35225411 0 -0.011341599 1.0083102 1.0027701
|
||||
40000 0.36309266 0 0.0050869295 1.0304709 1.0027701
|
||||
Loop time of 1.30389 on 2 procs for 40000 steps with 361 atoms
|
||||
|
||||
Performance: 13252650.572 tau/day, 30677.432 timesteps/s
|
||||
97.6% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.041365 | 0.041785 | 0.042204 | 0.2 | 3.20
|
||||
Bond | 0.35501 | 0.37082 | 0.38664 | 2.6 | 28.44
|
||||
Neigh | 0.30901 | 0.31013 | 0.31125 | 0.2 | 23.78
|
||||
Comm | 0.12939 | 0.15871 | 0.18803 | 7.4 | 12.17
|
||||
Output | 0.00489 | 0.005671 | 0.0064521 | 1.0 | 0.43
|
||||
Modify | 0.28208 | 0.28362 | 0.28516 | 0.3 | 21.75
|
||||
Other | | 0.1332 | | | 10.21
|
||||
|
||||
Nlocal: 180.5 ave 181 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 52.5 ave 53 max 52 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Ave special neighs/atom = 31.0249
|
||||
Neighbor list builds = 3079
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
@ -1,541 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
|
||||
# careful not to slam into wall too hard
|
||||
|
||||
variable v index 0.3
|
||||
variable w index 0.08
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.000665188 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 0.3 $w 0 sum yes
|
||||
velocity all set 0.3 0.08 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
6 = max # of 1-2 neighbors
|
||||
30 = max # of 1-3 neighbors
|
||||
180 = max # of 1-4 neighbors
|
||||
36 = max # of special neighbors
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 40000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.048 | 7.096 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 0.57437856 0 0.26099453 3.2354571 1.0526316
|
||||
100 0.29756515 0 0.10149401 1.0193906 1.0083102
|
||||
200 0.35394813 0 0.075159099 1.0304709 1.0193906
|
||||
300 0.39245849 0 0.033002384 1.0083102 1.0193906
|
||||
400 0.34078347 0 -0.020825841 1.0304709 1.0083102
|
||||
500 0.35201095 0 -0.062637506 1.0193906 1.0083102
|
||||
600 0.34014717 0 -0.11122965 1.0415512 1.0083102
|
||||
700 0.3323524 0 -0.11598015 1.0193906 1.0083102
|
||||
800 0.35116047 0 -0.096162395 1.0193906 1.0193906
|
||||
900 0.35695352 0 -0.01385176 1.0526316 1.0193906
|
||||
1000 0.36986539 0 0.056772858 1.0083102 1.0083102
|
||||
1100 0.34584644 0 0.084941323 1.0304709 1.0083102
|
||||
1200 0.31921435 0 0.10545078 1.0415512 1.0083102
|
||||
1300 0.32952819 0 0.124902 1.0083102 1.0193906
|
||||
1400 0.34497365 0 0.12662081 1.0193906 1.0083102
|
||||
1500 0.33429243 0 0.096230972 1.0193906 1.0193906
|
||||
1600 0.33765387 0 0.025800542 1.0304709 1.0083102
|
||||
1700 0.35134464 0 -0.04422593 1.0415512 1.0083102
|
||||
1800 0.35003859 0 -0.096745576 1.0304709 1.0083102
|
||||
1900 0.33839618 0 -0.095465943 1.0193906 1.0083102
|
||||
2000 0.33732078 0 -0.094652802 1.0083102 1.0083102
|
||||
2100 0.34552238 0 -0.076729261 1.0304709 1.0083102
|
||||
2200 0.34893142 0 -0.036853228 1.0304709 1.0083102
|
||||
2300 0.35379341 0 0.021124847 1.0304709 1.0193906
|
||||
2400 0.34829744 0 0.09230184 1.0304709 1.0083102
|
||||
2500 0.33038141 0 0.1399855 1.0193906 1.0193906
|
||||
2600 0.30983019 0 0.12754742 1.0083102 1.0083102
|
||||
2700 0.32992561 0 0.10485138 1.0415512 1.0083102
|
||||
2800 0.34604747 0 0.066174138 1.0083102 1.0083102
|
||||
2900 0.3444791 0 0.036590652 1.0193906 1.0193906
|
||||
3000 0.34721342 0 -0.023793368 1.0193906 1.0193906
|
||||
3100 0.33404314 0 -0.08374223 1.0415512 1.0083102
|
||||
3200 0.33019355 0 -0.12715599 1.0083102 1.0304709
|
||||
3300 0.33515177 0 -0.12217394 1.0193906 1.0083102
|
||||
3400 0.33628481 0 -0.070877624 1.0193906 1.0083102
|
||||
3500 0.34257038 0 -0.021612062 1.0304709 1.0083102
|
||||
3600 0.32838009 0 0.030131228 1.0083102 1.0083102
|
||||
3700 0.34462142 0 0.074586378 1.0526316 1.0193906
|
||||
3800 0.30891825 0 0.10605673 1.0304709 1.0083102
|
||||
3900 0.33847951 0 0.13956139 1.0083102 1.0083102
|
||||
4000 0.32952079 0 0.12688129 1.0193906 1.0304709
|
||||
4100 0.32646772 0 0.081089042 1.0304709 1.0193906
|
||||
4200 0.35399503 0 0.013422873 1.0083102 1.0083102
|
||||
4300 0.33154914 0 -0.050919508 1.0193906 1.0193906
|
||||
4400 0.34113556 0 -0.083171 1.0304709 1.0083102
|
||||
4500 0.32651708 0 -0.1063133 1.0304709 1.0083102
|
||||
4600 0.34359609 0 -0.1076395 1.0083102 1.0083102
|
||||
4700 0.34973537 0 -0.088231606 1.0415512 1.0083102
|
||||
4800 0.35198515 0 -0.020901044 1.0415512 1.0083102
|
||||
4900 0.35187284 0 0.043645941 1.0415512 1.0083102
|
||||
5000 0.34887336 0 0.095698609 1.0193906 1.0083102
|
||||
5100 0.30308163 0 0.11649328 1.0193906 1.0083102
|
||||
5200 0.32401285 0 0.12072411 1.0193906 1.0083102
|
||||
5300 0.33025072 0 0.10933161 1.0193906 1.0083102
|
||||
5400 0.33288012 0 0.078356448 1.0083102 1.0193906
|
||||
5500 0.35142492 0 0.036958063 1.0193906 1.0083102
|
||||
5600 0.35125368 0 -0.041371343 1.0304709 1.0083102
|
||||
5700 0.34547744 0 -0.096450846 1.0637119 1.0083102
|
||||
5800 0.30939887 0 -0.12356656 1.0083102 1.0193906
|
||||
5900 0.32315628 0 -0.11338676 1.0193906 1.0193906
|
||||
6000 0.34117485 0 -0.066198961 1.0193906 1.0083102
|
||||
6100 0.35298043 0 -0.016172816 1.0304709 1.0193906
|
||||
6200 0.35130653 0 0.027660468 1.0415512 1.0083102
|
||||
6300 0.35398766 0 0.087221238 1.0083102 1.0083102
|
||||
6400 0.30963379 0 0.11990957 1.0415512 1.0083102
|
||||
6500 0.3174541 0 0.14103528 1.0193906 1.0193906
|
||||
6600 0.31989791 0 0.11575506 1.0304709 1.0193906
|
||||
6700 0.33811477 0 0.060747353 1.0415512 1.0193906
|
||||
6800 0.3424043 0 0.010357152 1.0193906 1.0083102
|
||||
6900 0.34804319 0 -0.042621786 1.0193906 1.0083102
|
||||
7000 0.35357865 0 -0.067248959 1.0083102 1.0083102
|
||||
7100 0.33556885 0 -0.10983726 1.0193906 1.0083102
|
||||
7200 0.33531101 0 -0.112179 1.0304709 1.0083102
|
||||
7300 0.35742607 0 -0.078405267 1.0304709 1.0193906
|
||||
7400 0.34577559 0 -0.01985432 1.0193906 1.0083102
|
||||
7500 0.3498641 0 0.052289439 1.0526316 1.0083102
|
||||
7600 0.33773715 0 0.092939035 1.0083102 1.0193906
|
||||
7700 0.33093497 0 0.11924405 1.0304709 1.0083102
|
||||
7800 0.31435814 0 0.12701724 1.0083102 1.0304709
|
||||
7900 0.33132217 0 0.10793075 1.0083102 1.0083102
|
||||
8000 0.33451798 0 0.077993125 1.0304709 1.0193906
|
||||
8100 0.35188371 0 0.019929977 1.0193906 1.0083102
|
||||
8200 0.33645742 0 -0.039302079 1.0193906 1.0193906
|
||||
8300 0.3415632 0 -0.098067982 1.0193906 1.0083102
|
||||
8400 0.30619282 0 -0.12952879 1.0304709 1.0193906
|
||||
8500 0.34446484 0 -0.098084709 1.0083102 1.0083102
|
||||
8600 0.33761673 0 -0.07069818 1.0193906 1.0083102
|
||||
8700 0.34495452 0 -0.022458056 1.0193906 1.0083102
|
||||
8800 0.33502983 0 0.027742411 1.0193906 1.0083102
|
||||
8900 0.35418591 0 0.092390134 1.0083102 1.0193906
|
||||
9000 0.31648387 0 0.12467398 1.0193906 1.0083102
|
||||
9100 0.33994825 0 0.14460327 1.0193906 1.0083102
|
||||
9200 0.33822571 0 0.11273284 1.0193906 1.0083102
|
||||
9300 0.33260773 0 0.060063671 1.0083102 1.0193906
|
||||
9400 0.36140305 0 0.021427642 1.0193906 1.0083102
|
||||
9500 0.34273562 0 -0.034064202 1.0193906 1.0083102
|
||||
9600 0.33867054 0 -0.089076906 1.0193906 1.0083102
|
||||
9700 0.32088235 0 -0.12027075 1.0193906 1.0083102
|
||||
9800 0.3320823 0 -0.11602794 1.0415512 1.0083102
|
||||
9900 0.33916442 0 -0.080281044 1.0083102 1.0083102
|
||||
10000 0.34852268 0 -0.01000914 1.0193906 1.0083102
|
||||
10100 0.32955942 0 0.04258493 1.0083102 1.0083102
|
||||
10200 0.34487898 0 0.086971308 1.0304709 1.0083102
|
||||
10300 0.32325593 0 0.11558149 1.0304709 1.0193906
|
||||
10400 0.30927871 0 0.12239437 1.0083102 1.0083102
|
||||
10500 0.33176799 0 0.12285937 1.0193906 1.0083102
|
||||
10600 0.35120027 0 0.084897432 1.0415512 1.0083102
|
||||
10700 0.33129697 0 0.0053089279 1.0193906 1.0193906
|
||||
10800 0.36028769 0 -0.04280715 1.0193906 1.0083102
|
||||
10900 0.35552287 0 -0.084955999 1.0193906 1.0193906
|
||||
11000 0.3406024 0 -0.096554577 1.0083102 1.0083102
|
||||
11100 0.33041202 0 -0.10703492 1.0304709 1.0193906
|
||||
11200 0.32442686 0 -0.084328121 1.0304709 1.0193906
|
||||
11300 0.35952468 0 -0.020191965 1.0304709 1.0083102
|
||||
11400 0.34610624 0 0.03440148 1.0193906 1.0193906
|
||||
11500 0.3415612 0 0.1041929 1.0193906 1.0083102
|
||||
11600 0.34040042 0 0.13215705 1.0304709 1.0083102
|
||||
11700 0.33555094 0 0.12738686 1.0415512 1.0193906
|
||||
11800 0.3458647 0 0.10963398 1.0083102 1.0193906
|
||||
11900 0.33836678 0 0.067253864 1.0193906 1.0193906
|
||||
12000 0.34853314 0 0.03201448 1.0193906 1.0083102
|
||||
12100 0.34600048 0 -0.034833402 1.0304709 1.0193906
|
||||
12200 0.33145631 0 -0.09865675 1.0193906 1.0193906
|
||||
12300 0.32848884 0 -0.1248489 1.0193906 1.0083102
|
||||
12400 0.3321344 0 -0.11266575 1.0083102 1.0083102
|
||||
12500 0.32622305 0 -0.061634993 1.0304709 1.0083102
|
||||
12600 0.36213537 0 -0.0090593315 1.0526316 1.0083102
|
||||
12700 0.34673866 0 0.036734645 1.0193906 1.0083102
|
||||
12800 0.34606618 0 0.086267678 1.0193906 1.0083102
|
||||
12900 0.34271431 0 0.12415522 1.0193906 1.0083102
|
||||
13000 0.31993287 0 0.13879926 1.0193906 1.0193906
|
||||
13100 0.3422918 0 0.11978905 1.0083102 1.0083102
|
||||
13200 0.33055236 0 0.062620483 1.0083102 1.0083102
|
||||
13300 0.34652207 0 0.0043833459 1.0304709 1.0083102
|
||||
13400 0.33574661 0 -0.04691024 1.0304709 1.0083102
|
||||
13500 0.33940837 0 -0.074241604 1.0304709 1.0083102
|
||||
13600 0.32093414 0 -0.1078027 1.0193906 1.0083102
|
||||
13700 0.34336597 0 -0.10544097 1.0193906 1.0083102
|
||||
13800 0.35806461 0 -0.072531559 1.0193906 1.0083102
|
||||
13900 0.35209713 0 -0.018851408 1.0193906 1.0083102
|
||||
14000 0.35702629 0 0.061046366 1.0083102 1.0083102
|
||||
14100 0.33234093 0 0.094086465 1.0083102 1.0083102
|
||||
14200 0.3459466 0 0.12186656 1.0193906 1.0193906
|
||||
14300 0.3327428 0 0.11396572 1.0193906 1.0083102
|
||||
14400 0.32409443 0 0.10658903 1.0193906 1.0193906
|
||||
14500 0.35022184 0 0.083558031 1.0083102 1.0083102
|
||||
14600 0.34823843 0 0.024605569 1.0083102 1.0193906
|
||||
14700 0.35298973 0 -0.040418888 1.0193906 1.0083102
|
||||
14800 0.33679845 0 -0.10067728 1.0193906 1.0083102
|
||||
14900 0.32790966 0 -0.10925568 1.0193906 1.0193906
|
||||
15000 0.34208495 0 -0.09568004 1.0193906 1.0083102
|
||||
15100 0.33647529 0 -0.055652929 1.0083102 1.0083102
|
||||
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||||
39600 0.34000737 0 0.016149089 1.0304709 1.0083102
|
||||
39700 0.34587892 0 0.021619621 1.0526316 1.0083102
|
||||
39800 0.34878036 0 0.0092881327 1.0083102 1.0193906
|
||||
39900 0.35225411 0 -0.011341599 1.0083102 1.0193906
|
||||
40000 0.36309266 0 0.0050869295 1.0304709 1.0083102
|
||||
Loop time of 1.12306 on 4 procs for 40000 steps with 361 atoms
|
||||
|
||||
Performance: 15386559.518 tau/day, 35617.036 timesteps/s
|
||||
90.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.023094 | 0.023348 | 0.023582 | 0.1 | 2.08
|
||||
Bond | 0.17827 | 0.19268 | 0.21984 | 3.7 | 17.16
|
||||
Neigh | 0.18144 | 0.18231 | 0.18323 | 0.1 | 16.23
|
||||
Comm | 0.23759 | 0.28095 | 0.30794 | 5.0 | 25.02
|
||||
Output | 0.0062952 | 0.013342 | 0.034226 | 10.4 | 1.19
|
||||
Modify | 0.2379 | 0.24327 | 0.25076 | 0.9 | 21.66
|
||||
Other | | 0.1871 | | | 16.66
|
||||
|
||||
Nlocal: 90.25 ave 91 max 89 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 59.25 ave 61 max 56 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Ave special neighs/atom = 31.0249
|
||||
Neighbor list builds = 3079
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
@ -1,227 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000549078 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 weight store WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.753 | 4.944 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 3.7099 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 58222.644 tau/day, 134.775 timesteps/s
|
||||
99.2% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.5145 | 2.5951 | 2.6756 | 5.0 | 69.95
|
||||
Neigh | 0.8388 | 0.88634 | 0.93387 | 5.0 | 23.89
|
||||
Comm | 0.17027 | 0.20258 | 0.23489 | 7.2 | 5.46
|
||||
Output | 0.00029612 | 0.00032723 | 0.00035834 | 0.0 | 0.01
|
||||
Modify | 0.016136 | 0.017057 | 0.017979 | 0.7 | 0.46
|
||||
Other | | 0.008504 | | | 0.23
|
||||
|
||||
Nlocal: 2000 ave 2157 max 1843 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10465.5 ave 10840 max 10091 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 305706 max 290433 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.035
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.944 | 4.947 | 4.951 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
Loop time of 3.70634 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 58278.514 tau/day, 134.904 timesteps/s
|
||||
99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.5536 | 2.6173 | 2.6811 | 3.9 | 70.62
|
||||
Neigh | 0.82942 | 0.88683 | 0.94424 | 6.1 | 23.93
|
||||
Comm | 0.16927 | 0.17474 | 0.1802 | 1.3 | 4.71
|
||||
Output | 0.00030422 | 0.00033307 | 0.00036192 | 0.0 | 0.01
|
||||
Modify | 0.016714 | 0.017824 | 0.018933 | 0.8 | 0.48
|
||||
Other | | 0.009277 | | | 0.25
|
||||
|
||||
Nlocal: 2000 ave 2136 max 1864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10413.5 ave 10877 max 9950 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 312313 max 289358 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.418
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.951 | 5.142 | 5.334 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418133 4738.2137
|
||||
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
|
||||
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
|
||||
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
|
||||
1450 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
Loop time of 4.8272 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 44746.478 tau/day, 103.580 timesteps/s
|
||||
98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.9951 | 2.6814 | 3.3676 | 41.9 | 55.55
|
||||
Neigh | 0.82826 | 0.90961 | 0.99095 | 8.5 | 18.84
|
||||
Comm | 0.44043 | 1.2083 | 1.9762 | 69.9 | 25.03
|
||||
Output | 0.00034881 | 0.0003655 | 0.00038218 | 0.0 | 0.01
|
||||
Modify | 0.016762 | 0.01755 | 0.018337 | 0.6 | 0.36
|
||||
Other | | 0.01001 | | | 0.21
|
||||
|
||||
Nlocal: 2000 ave 2564 max 1436 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10334 ave 10752 max 9916 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 302958 ave 499873 max 106044 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 605917
|
||||
Ave neighs/atom = 151.479
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.955 | 5.336 | 5.717 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
1550 0.53713591 -6.2504068 0 -5.4449044 -1.7647087 4738.2137
|
||||
1600 0.5467956 -6.2646482 0 -5.4446599 -1.8115778 4738.2137
|
||||
1650 0.53806575 -6.2519004 0 -5.4450036 -1.7409135 4738.2137
|
||||
1700 0.5347949 -6.2468958 0 -5.444904 -1.7162322 4738.2137
|
||||
1750 0.53714528 -6.2506529 0 -5.4451365 -1.7340402 4738.2137
|
||||
1800 0.5274989 -6.2358675 0 -5.444817 -1.6874989 4738.2137
|
||||
1850 0.54585906 -6.2629475 0 -5.4443636 -1.7758918 4738.2137
|
||||
1900 0.5301071 -6.2387551 0 -5.4437932 -1.6381903 4738.2137
|
||||
1950 0.54288149 -6.2582818 0 -5.4441632 -1.7367819 4738.2137
|
||||
2000 0.52766162 -6.2348587 0 -5.4435642 -1.5589151 4738.2137
|
||||
Loop time of 4.90351 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 44050.062 tau/day, 101.968 timesteps/s
|
||||
98.1% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.9937 | 2.6502 | 3.3067 | 40.3 | 54.05
|
||||
Neigh | 0.81645 | 0.88655 | 0.95664 | 7.4 | 18.08
|
||||
Comm | 0.61197 | 1.3389 | 2.0659 | 62.8 | 27.31
|
||||
Output | 0.00036287 | 0.0003773 | 0.00039172 | 0.0 | 0.01
|
||||
Modify | 0.016585 | 0.017429 | 0.018274 | 0.6 | 0.36
|
||||
Other | | 0.01003 | | | 0.20
|
||||
|
||||
Nlocal: 2000 ave 2564 max 1436 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10256 ave 10620 max 9892 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 303988 ave 502064 max 105911 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 607975
|
||||
Ave neighs/atom = 151.994
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:17
|
||||
@ -1,227 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000421762 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 weight store WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 2.69458 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 80160.913 tau/day, 185.558 timesteps/s
|
||||
94.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0903 | 1.4509 | 1.7199 | 22.5 | 53.84
|
||||
Neigh | 0.31688 | 0.47906 | 0.71852 | 24.2 | 17.78
|
||||
Comm | 0.60463 | 0.72402 | 0.84257 | 12.7 | 26.87
|
||||
Output | 0.00035119 | 0.00067121 | 0.0015202 | 0.0 | 0.02
|
||||
Modify | 0.00811 | 0.010936 | 0.014029 | 2.7 | 0.41
|
||||
Other | | 0.02904 | | | 1.08
|
||||
|
||||
Nlocal: 1000 ave 1504 max 634 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8759.25 ave 9896 max 8021 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149308 ave 179946 max 116419 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.308
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 2.64502 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 81662.873 tau/day, 189.034 timesteps/s
|
||||
93.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1279 | 1.4127 | 1.6268 | 18.0 | 53.41
|
||||
Neigh | 0.32225 | 0.49572 | 0.76053 | 26.2 | 18.74
|
||||
Comm | 0.64504 | 0.6974 | 0.75498 | 5.7 | 26.37
|
||||
Output | 0.00035477 | 0.00062996 | 0.001343 | 0.0 | 0.02
|
||||
Modify | 0.0077929 | 0.010538 | 0.013856 | 2.6 | 0.40
|
||||
Other | | 0.02803 | | | 1.06
|
||||
|
||||
Nlocal: 1000 ave 1437 max 597 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Nghost: 8674 ave 9370 max 8013 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Neighs: 150170 ave 187030 max 102149 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
|
||||
Total # of neighbors = 600678
|
||||
Ave neighs/atom = 150.169
|
||||
Neighbor list builds = 53
|
||||
Dangerous builds = 0
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
|
||||
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
|
||||
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
|
||||
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137
|
||||
Loop time of 2.61342 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 82650.254 tau/day, 191.320 timesteps/s
|
||||
93.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.222 | 1.4442 | 1.5812 | 12.3 | 55.26
|
||||
Neigh | 0.29672 | 0.48201 | 0.73859 | 27.6 | 18.44
|
||||
Comm | 0.59138 | 0.65738 | 0.70906 | 6.5 | 25.15
|
||||
Output | 0.00036502 | 0.00091559 | 0.0020845 | 0.0 | 0.04
|
||||
Modify | 0.0095406 | 0.012674 | 0.017643 | 2.8 | 0.48
|
||||
Other | | 0.01621 | | | 0.62
|
||||
|
||||
Nlocal: 1000 ave 1446 max 670 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8641 ave 9376 max 8019 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Neighs: 150494 ave 184085 max 105390 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 601974
|
||||
Ave neighs/atom = 150.494
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137
|
||||
1550 0.55327018 -6.2750125 0 -5.4453148 -1.9506585 4738.2137
|
||||
1600 0.5441901 -6.2612622 0 -5.4451811 -1.8559436 4738.2137
|
||||
1650 0.54710046 -6.2661938 0 -5.4457483 -1.8882766 4738.2137
|
||||
1700 0.5366569 -6.2504957 0 -5.4457116 -1.8067998 4738.2137
|
||||
1750 0.5486468 -6.2681121 0 -5.4453476 -1.8662631 4738.2137
|
||||
1800 0.54476176 -6.2615037 0 -5.4445653 -1.8352743 4738.2137
|
||||
1850 0.5414305 -6.2555519 0 -5.4436091 -1.8005747 4738.2137
|
||||
1900 0.53992655 -6.2541344 0 -5.444447 -1.7768718 4738.2137
|
||||
1950 0.54666071 -6.2640943 0 -5.4443082 -1.7947052 4738.2137
|
||||
2000 0.54556196 -6.2625262 0 -5.4443879 -1.8071631 4738.2137
|
||||
Loop time of 2.81593 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 76706.532 tau/day, 177.561 timesteps/s
|
||||
90.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2508 | 1.4839 | 1.6521 | 13.4 | 52.70
|
||||
Neigh | 0.34188 | 0.54016 | 0.82358 | 27.6 | 19.18
|
||||
Comm | 0.70575 | 0.75254 | 0.80167 | 4.6 | 26.72
|
||||
Output | 0.00041604 | 0.001362 | 0.0041099 | 4.3 | 0.05
|
||||
Modify | 0.010564 | 0.013653 | 0.018 | 2.7 | 0.48
|
||||
Other | | 0.02432 | | | 0.86
|
||||
|
||||
Nlocal: 1000 ave 1555 max 569 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8672.75 ave 9821 max 7993 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Neighs: 151656 ave 164603 max 133455 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
||||
Total # of neighbors = 606625
|
||||
Ave neighs/atom = 151.656
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:10
|
||||
@ -1,195 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000517368 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000522375 seconds
|
||||
iteration count = 1
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
Loop time of 1.96356 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 55002.186 tau/day, 127.320 timesteps/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0024 | 1.243 | 1.4835 | 21.6 | 63.30
|
||||
Neigh | 0.3963 | 0.41601 | 0.43572 | 3.1 | 21.19
|
||||
Comm | 0.032948 | 0.29324 | 0.55353 | 48.1 | 14.93
|
||||
Output | 0.00013924 | 0.00014722 | 0.00015521 | 0.0 | 0.01
|
||||
Modify | 0.0072696 | 0.0073524 | 0.0074351 | 0.1 | 0.37
|
||||
Other | | 0.003842 | | | 0.20
|
||||
|
||||
Nlocal: 2000 ave 2051 max 1949 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10443 ave 10506 max 10380 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 363449 max 233215 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
rebalancing time: 0.000424623 seconds
|
||||
iteration count = 3
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1.91926 1.6972
|
||||
initial/final imbalance factor = 1.15689 1.02304
|
||||
x cuts: 0 0.4375 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.685 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
Loop time of 1.84751 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 58457.127 tau/day, 135.317 timesteps/s
|
||||
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1214 | 1.2291 | 1.3368 | 9.7 | 66.53
|
||||
Neigh | 0.37418 | 0.41926 | 0.46434 | 7.0 | 22.69
|
||||
Comm | 0.033842 | 0.18738 | 0.34091 | 35.5 | 10.14
|
||||
Output | 0.00016665 | 0.00018752 | 0.00020838 | 0.0 | 0.01
|
||||
Modify | 0.0062993 | 0.0072798 | 0.0082603 | 1.1 | 0.39
|
||||
Other | | 0.00428 | | | 0.23
|
||||
|
||||
Nlocal: 2000 ave 2284 max 1716 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10450 ave 10742 max 10158 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298063 ave 326003 max 270123 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596126
|
||||
Ave neighs/atom = 149.031
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
rebalancing time: 0.000502825 seconds
|
||||
iteration count = 3
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1.80118 1.79434
|
||||
initial/final imbalance factor = 1.0927 1.08854
|
||||
x cuts: 0 0.507812 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
|
||||
Loop time of 2.03694 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 53020.655 tau/day, 122.733 timesteps/s
|
||||
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.92132 | 1.2301 | 1.5389 | 27.8 | 60.39
|
||||
Neigh | 0.3924 | 0.42313 | 0.45386 | 4.7 | 20.77
|
||||
Comm | 0.032816 | 0.37246 | 0.71211 | 55.7 | 18.29
|
||||
Output | 0.00013733 | 0.00014532 | 0.0001533 | 0.0 | 0.01
|
||||
Modify | 0.0069692 | 0.0072372 | 0.0075052 | 0.3 | 0.36
|
||||
Other | | 0.003856 | | | 0.19
|
||||
|
||||
Nlocal: 2000 ave 2097 max 1903 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10439.5 ave 10561 max 10318 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 299628 ave 378859 max 220397 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 599256
|
||||
Ave neighs/atom = 149.814
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:05
|
||||
@ -1,195 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000427961 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000848055 seconds
|
||||
iteration count = 2
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 1.50594 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 71716.080 tau/day, 166.009 timesteps/s
|
||||
96.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.34764 | 0.66777 | 1.2288 | 43.4 | 44.34
|
||||
Neigh | 0.1594 | 0.20524 | 0.2451 | 7.5 | 13.63
|
||||
Comm | 0.039175 | 0.62421 | 0.93047 | 45.4 | 41.45
|
||||
Output | 0.00015855 | 0.00024235 | 0.00047231 | 0.0 | 0.02
|
||||
Modify | 0.0028908 | 0.0039527 | 0.0049407 | 1.2 | 0.26
|
||||
Other | | 0.004522 | | | 0.30
|
||||
|
||||
Nlocal: 1000 ave 1263 max 712 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Nghost: 8711.5 ave 9045 max 8325 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 149325 ave 275165 max 77227 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 597299
|
||||
Ave neighs/atom = 149.325
|
||||
Neighbor list builds = 23
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
rebalancing time: 0.000421047 seconds
|
||||
iteration count = 4
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1.45871 0.956175
|
||||
initial/final imbalance factor = 1.6709 1.09526
|
||||
x cuts: 0 0.296875 0.453125 0.628906 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.907 | 4.192 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
Loop time of 1.24397 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 86819.073 tau/day, 200.970 timesteps/s
|
||||
95.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.4612 | 0.67729 | 0.88321 | 20.9 | 54.45
|
||||
Neigh | 0.14175 | 0.20919 | 0.28903 | 13.7 | 16.82
|
||||
Comm | 0.19855 | 0.34785 | 0.48428 | 18.8 | 27.96
|
||||
Output | 0.00016665 | 0.00030792 | 0.00066757 | 0.0 | 0.02
|
||||
Modify | 0.0027177 | 0.0053391 | 0.010109 | 4.1 | 0.43
|
||||
Other | | 0.003992 | | | 0.32
|
||||
|
||||
Nlocal: 1000 ave 1462 max 652 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8657 ave 9421 max 7969 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Neighs: 149356 ave 195930 max 106343 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 597424
|
||||
Ave neighs/atom = 149.356
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
rebalancing time: 0.000288963 seconds
|
||||
iteration count = 5
|
||||
time weight factor: 1
|
||||
initial/final max load/proc = 1.03814 0.978524
|
||||
initial/final imbalance factor = 1.17108 1.10383
|
||||
x cuts: 0 0.301758 0.448242 0.60144 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.804 | 3.927 | 4.209 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
Loop time of 1.14445 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 94368.537 tau/day, 218.446 timesteps/s
|
||||
98.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.52287 | 0.67351 | 0.79602 | 13.2 | 58.85
|
||||
Neigh | 0.14306 | 0.21848 | 0.31638 | 16.2 | 19.09
|
||||
Comm | 0.19457 | 0.24404 | 0.29562 | 7.2 | 21.32
|
||||
Output | 0.00016236 | 0.00029993 | 0.00065851 | 0.0 | 0.03
|
||||
Modify | 0.0024104 | 0.0038835 | 0.0057485 | 2.3 | 0.34
|
||||
Other | | 0.004232 | | | 0.37
|
||||
|
||||
Nlocal: 1000 ave 1522 max 593 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8754 ave 9866 max 8002 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149124 ave 182694 max 120516 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 596497
|
||||
Ave neighs/atom = 149.124
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:03
|
||||
@ -1,209 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.000478506 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom c_1%10
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.065 | 3.07 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -29.143179 -1.2407285 2 1.0193906
|
||||
100 26.269576 -29.713313 7.9052334 1.1135734 1.0027701
|
||||
200 26.368336 -29.809962 1.6412462 1.0803324 1.0027701
|
||||
300 26.479082 -29.920083 2.3678653 1.1578947 1.0083102
|
||||
400 26.522239 -29.965537 6.6787858 1.1578947 1.0083102
|
||||
500 25.725591 -29.168034 0.67065285 1.1024931 1.0083102
|
||||
600 26.247693 -29.692706 7.9887712 1.1301939 1.0027701
|
||||
700 26.237368 -29.676926 1.5987214 1.1578947 1.0027701
|
||||
800 25.889643 -29.431589 4.6160859 1.1523546 1.0027701
|
||||
900 23.635295 -27.372963 9.029962 1.1468144 1.0027701
|
||||
1000 22.571904 -25.87422 1.8936085 1.1191136 1.0083102
|
||||
1100 17.493795 -21.447274 9.502619 1.0747922 1.0027701
|
||||
1200 17.214459 -20.726965 6.3578919 1.0193906 1.0083102
|
||||
1300 16.424217 -19.757401 3.9026861 1.0083102 1.0027701
|
||||
1400 15.051731 -18.13464 1.7558146 1.0249307 1.0027701
|
||||
1500 13.966718 -17.051915 1.4843674 1.0470914 1.0027701
|
||||
1600 13.615641 -16.582695 1.7845355 1.0415512 1.0027701
|
||||
1700 13.278822 -16.278248 1.8263176 1.0470914 1.0083102
|
||||
1800 12.680841 -15.81089 2.0096239 1.0415512 1.0027701
|
||||
1900 12.039167 -14.99225 1.4379549 1.0360111 1.0027701
|
||||
2000 12.298923 -15.188233 1.6287319 1.0249307 1.0027701
|
||||
2100 12.048347 -14.947484 1.0583787 1.0304709 1.0027701
|
||||
2200 12.024664 -14.91864 1.0617555 1.0304709 1.0027701
|
||||
2300 11.878263 -14.769923 1.2892425 1.0360111 1.0027701
|
||||
2400 11.578448 -14.525725 1.2925126 1.0083102 1.0027701
|
||||
2500 11.948793 -14.736647 1.5473169 1.0249307 1.0027701
|
||||
2600 11.933924 -14.725605 1.3673896 1.0249307 1.0027701
|
||||
2700 11.622855 -14.414518 1.3035925 1.0304709 1.0083102
|
||||
2800 10.600538 -13.451379 1.3422508 1.0138504 1.0027701
|
||||
2900 10.404739 -13.242902 1.3070821 1.0083102 1.0027701
|
||||
3000 10.73199 -13.60699 0.92518136 1.0138504 1.0027701
|
||||
3100 10.807664 -13.624775 1.3037969 1.0193906 1.0027701
|
||||
3200 10.393964 -13.212022 0.72081929 1.0027701 1.0027701
|
||||
3300 9.8733371 -12.65719 1.1606833 1.0138504 1.0027701
|
||||
3400 9.6206594 -12.349773 0.69859994 1.0138504 1.0027701
|
||||
3500 9.5882688 -12.32291 1.0028888 1.0138504 1.0027701
|
||||
3600 9.693129 -12.441628 0.94751509 1.0193906 1.0083102
|
||||
3700 9.3727837 -12.162354 1.9639195 1.0027701 1.0027701
|
||||
3800 9.1011581 -11.860999 1.0253876 1.0083102 1.0027701
|
||||
3900 8.6637799 -11.44226 1.4848652 1.0027701 1.0027701
|
||||
4000 9.0454579 -11.770928 0.82719098 1.0083102 1.0083102
|
||||
4100 8.5574492 -11.30614 0.82422479 1.0193906 1.0027701
|
||||
4200 8.5903538 -11.322978 0.45091349 1.0027701 1.0027701
|
||||
4300 8.540208 -11.282844 0.55403945 1.0027701 1.0027701
|
||||
4400 7.7043293 -10.372194 0.80170046 1.0027701 1.0027701
|
||||
4500 7.3429905 -9.9970461 0.77097228 1.0193906 1.0027701
|
||||
4600 7.35485 -9.9992837 0.66531873 1.0027701 1.0027701
|
||||
4700 7.3278467 -9.9885021 0.99577458 1.0193906 1.0027701
|
||||
4800 7.8179777 -10.468758 0.56434522 1.0138504 1.0083102
|
||||
4900 7.571002 -10.215558 0.81064116 1.0138504 1.0027701
|
||||
5000 7.5326417 -10.224594 0.86387082 1.0083102 1.0027701
|
||||
5100 7.8120521 -10.468885 0.86739094 1.0027701 1.0027701
|
||||
5200 7.2949975 -10.041278 1.0298349 1.0027701 1.0027701
|
||||
5300 7.6564811 -10.297993 0.71060925 1.0027701 1.0083102
|
||||
5400 7.7359804 -10.373635 0.61872932 1.0027701 1.0083102
|
||||
5500 7.6511513 -10.279058 0.87569767 1.0027701 1.0027701
|
||||
5600 7.2927879 -9.9378811 1.1573049 1.0083102 1.0083102
|
||||
5700 7.1836162 -9.8357325 0.43012076 1.0083102 1.0083102
|
||||
5800 7.3405818 -9.9780947 0.69346928 1.0083102 1.0027701
|
||||
5900 7.6636501 -10.323536 0.82554433 1.0027701 1.0027701
|
||||
6000 7.3515582 -9.9803466 1.09521 1.0138504 1.0027701
|
||||
6100 7.0275875 -9.6739554 0.48460922 1.0027701 1.0027701
|
||||
6200 7.1449226 -9.7541904 0.83007096 1.0193906 1.0083102
|
||||
6300 7.036185 -9.6445595 1.0982599 1.0193906 1.0027701
|
||||
6400 7.1288989 -9.7501637 1.0103414 1.0138504 1.0027701
|
||||
6500 6.6559525 -9.256798 0.58741228 1.0027701 1.0027701
|
||||
6600 7.0559949 -9.6563848 0.53504661 1.0027701 1.0027701
|
||||
6700 7.124289 -9.7613906 0.70816625 1.0027701 1.0027701
|
||||
6800 7.0141849 -9.6298357 0.55987809 1.0083102 1.0027701
|
||||
6900 6.8617323 -9.4376408 0.62371253 1.0193906 1.0083102
|
||||
7000 6.7496366 -9.3379578 0.83540012 1.0027701 1.0083102
|
||||
7100 7.0418565 -9.664915 0.68231111 1.0083102 1.0027701
|
||||
7200 6.6175362 -9.2066737 0.31371885 1.0138504 1.0027701
|
||||
7300 7.076179 -9.6917457 1.0827515 1.0083102 1.0027701
|
||||
7400 6.5263123 -9.1321276 1.1892921 1.0027701 1.0027701
|
||||
7500 6.8072952 -9.3976358 0.60458526 1.0138504 1.0027701
|
||||
7600 6.610006 -9.1934492 0.54359615 1.0193906 1.0027701
|
||||
7700 6.3533198 -8.943515 0.91970357 1.0138504 1.0027701
|
||||
7800 6.7226774 -9.3164434 0.81151352 1.0027701 1.0083102
|
||||
7900 6.2329222 -8.8531998 0.59439797 1.0083102 1.0027701
|
||||
8000 6.5818943 -9.2025911 0.66303132 1.0083102 1.0027701
|
||||
8100 6.372739 -8.9403406 0.81325975 1.0138504 1.0027701
|
||||
8200 6.462003 -9.0346265 0.54917879 1.0083102 1.0027701
|
||||
8300 6.5947825 -9.2171877 0.9005455 1.0027701 1.0027701
|
||||
8400 6.7803374 -9.4179158 0.37270772 1.0027701 1.0027701
|
||||
8500 6.7122886 -9.3363107 0.77011047 1.0083102 1.0027701
|
||||
8600 6.8286386 -9.4264779 0.35815593 1.0027701 1.0027701
|
||||
8700 6.4796483 -9.0676554 0.84568363 1.0138504 1.0027701
|
||||
8800 6.551896 -9.1793668 1.0319947 1.0083102 1.0027701
|
||||
8900 6.1879163 -8.7590749 0.34445309 1.0027701 1.0027701
|
||||
9000 6.2374494 -8.7872159 0.46749314 1.0027701 1.0027701
|
||||
9100 6.3605933 -8.9335681 0.86786624 1.0027701 1.0027701
|
||||
9200 6.4387791 -9.0144583 0.56089061 1.0083102 1.0027701
|
||||
9300 6.2745383 -8.9019836 0.58565081 1.0083102 1.0027701
|
||||
9400 6.1957924 -8.7638279 0.65785826 1.0027701 1.0083102
|
||||
9500 6.079287 -8.6556289 0.47532552 1.0083102 1.0027701
|
||||
9600 6.7679205 -9.3427341 0.48539851 1.0083102 1.0027701
|
||||
9700 6.4007616 -8.9753463 0.58689382 1.0138504 1.0027701
|
||||
9800 6.2137021 -8.7670545 0.80327882 1.0249307 1.0027701
|
||||
9900 6.063559 -8.6359278 0.34977555 1.0083102 1.0027701
|
||||
10000 6.5604562 -9.1417599 0.49589297 1.0083102 1.0027701
|
||||
Loop time of 0.469504 on 2 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 9201197.252 tau/day, 21299.068 timesteps/s
|
||||
94.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.13648 | 0.14553 | 0.15459 | 2.4 | 31.00
|
||||
Neigh | 0.13867 | 0.14128 | 0.1439 | 0.7 | 30.09
|
||||
Comm | 0.05533 | 0.06494 | 0.07455 | 3.8 | 13.83
|
||||
Output | 0.0012147 | 0.0013802 | 0.0015457 | 0.4 | 0.29
|
||||
Modify | 0.071393 | 0.071421 | 0.07145 | 0.0 | 15.21
|
||||
Other | | 0.04494 | | | 9.57
|
||||
|
||||
Nlocal: 180.5 ave 181 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 30 ave 34 max 26 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 579.5 ave 644 max 515 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1159
|
||||
Ave neighs/atom = 3.21053
|
||||
Neighbor list builds = 3510
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -1,209 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.16553 2.01877 1.16553
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
Time spent = 0.000404358 secs
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom c_1%10
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
|
||||
run 10000
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.041 | 3.047 | 3.059 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
|
||||
100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709
|
||||
200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102
|
||||
300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906
|
||||
400 26.522239 -29.965537 6.6787858 1.1855956 1.0083102
|
||||
500 25.725591 -29.168034 0.67065285 1.2520776 1.0193906
|
||||
600 26.247693 -29.692706 7.9887712 1.3074792 1.0193906
|
||||
700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102
|
||||
800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102
|
||||
900 23.635295 -27.372963 9.029962 1.1634349 1.0083102
|
||||
1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906
|
||||
1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906
|
||||
1200 17.214459 -20.726965 6.3578918 1.0304709 1.0083102
|
||||
1300 16.42412 -19.757358 3.9027527 1.1191136 1.0193906
|
||||
1400 15.030721 -18.114099 1.7564242 1.1523546 1.0193906
|
||||
1500 13.81681 -16.902783 1.1577715 1.0858726 1.0083102
|
||||
1600 13.686443 -16.661545 1.5415714 1.0969529 1.0083102
|
||||
1700 13.019794 -16.066239 2.0360985 1.0526316 1.0083102
|
||||
1800 12.297559 -15.3505 2.3411708 1.0858726 1.0083102
|
||||
1900 12.279142 -15.287559 1.6641576 1.0415512 1.0083102
|
||||
2000 12.230052 -15.192836 1.0975388 1.0415512 1.0193906
|
||||
2100 11.697549 -14.599737 1.6237216 1.0969529 1.0083102
|
||||
2200 11.682062 -14.610972 1.4641234 1.0747922 1.0083102
|
||||
2300 11.075799 -13.986408 1.3034228 1.0637119 1.0083102
|
||||
2400 11.362073 -14.290331 1.4934327 1.0304709 1.0083102
|
||||
2500 11.100258 -14.006922 1.5476543 1.0415512 1.0193906
|
||||
2600 11.12995 -14.013738 1.648208 1.0526316 1.0193906
|
||||
2700 10.709161 -13.560172 1.396234 1.0193906 1.0083102
|
||||
2800 10.827433 -13.654426 1.0691842 1.0304709 1.0083102
|
||||
2900 10.653946 -13.622298 1.0985321 1.0304709 1.0083102
|
||||
3000 10.277755 -13.110194 0.80184675 1.0304709 1.0083102
|
||||
3100 9.9099809 -12.702359 1.0351594 1.0304709 1.0193906
|
||||
3200 9.7539825 -12.558768 0.54465848 1.0526316 1.0083102
|
||||
3300 10.126666 -12.949441 0.64914734 1.0304709 1.0083102
|
||||
3400 9.5324496 -12.338741 1.2896056 1.0193906 1.0193906
|
||||
3500 9.4041639 -12.170248 0.72157285 1.0304709 1.0083102
|
||||
3600 9.2601291 -12.094438 1.1638062 1.0415512 1.0193906
|
||||
3700 9.7052324 -12.503428 1.0681965 1.0193906 1.0193906
|
||||
3800 9.1757619 -11.95576 1.2517655 1.0637119 1.0083102
|
||||
3900 9.2622488 -12.036744 0.49874718 1.0193906 1.0083102
|
||||
4000 8.8510215 -11.634558 1.0887428 1.0415512 1.0193906
|
||||
4100 8.3821331 -11.145234 0.91008971 1.0193906 1.0083102
|
||||
4200 8.2295054 -10.970304 0.5181043 1.0304709 1.0083102
|
||||
4300 8.2161013 -10.942353 0.42128421 1.0304709 1.0193906
|
||||
4400 7.7366945 -10.4592 0.79646198 1.0304709 1.0193906
|
||||
4500 7.6089407 -10.446852 1.0059975 1.0083102 1.0193906
|
||||
4600 7.6662499 -10.406613 1.7369986 1.0193906 1.0083102
|
||||
4700 7.9515739 -10.665324 0.73173058 1.0193906 1.0083102
|
||||
4800 7.7580664 -10.520311 1.1065958 1.0304709 1.0083102
|
||||
4900 7.561205 -10.291568 0.97923495 1.0083102 1.0193906
|
||||
5000 7.4169102 -10.130439 1.1566293 1.0193906 1.0193906
|
||||
5100 7.5994418 -10.310725 1.1081236 1.0193906 1.0193906
|
||||
5200 7.4637026 -10.211945 0.46308591 1.0193906 1.0083102
|
||||
5300 7.5864081 -10.289039 0.55146387 1.0415512 1.0083102
|
||||
5400 7.2190688 -9.8943729 0.56255805 1.0193906 1.0193906
|
||||
5500 7.3953465 -10.112294 0.49166363 1.0193906 1.0193906
|
||||
5600 7.3584536 -10.027488 0.69227871 1.0193906 1.0193906
|
||||
5700 6.932639 -9.6121874 0.67344283 1.0304709 1.0083102
|
||||
5800 7.088604 -9.7715725 0.20307999 1.0193906 1.0193906
|
||||
5900 6.9761247 -9.6446998 0.90406994 1.0083102 1.0083102
|
||||
6000 6.8763621 -9.5236579 0.57873884 1.0415512 1.0083102
|
||||
6100 6.939987 -9.5929188 0.36904108 1.0304709 1.0083102
|
||||
6200 6.820038 -9.4635599 0.63193653 1.0304709 1.0083102
|
||||
6300 6.8288347 -9.4833639 0.41971515 1.0415512 1.0304709
|
||||
6400 6.8690672 -9.5446244 1.0201589 1.0415512 1.0193906
|
||||
6500 6.4727631 -9.1148404 0.80775699 1.0193906 1.0193906
|
||||
6600 6.7113328 -9.3554765 0.61684835 1.0083102 1.0083102
|
||||
6700 6.5896516 -9.2696941 0.58593745 1.0526316 1.0193906
|
||||
6800 6.5609717 -9.2314045 1.2897992 1.0193906 1.0083102
|
||||
6900 6.6225137 -9.2809347 0.47677707 1.0415512 1.0083102
|
||||
7000 6.6617661 -9.3147214 0.72415312 1.0304709 1.0193906
|
||||
7100 6.5773856 -9.2843036 0.7800794 1.0304709 1.0083102
|
||||
7200 6.7300254 -9.4233488 0.73403634 1.0193906 1.0193906
|
||||
7300 6.8497011 -9.4992354 0.97755826 1.0304709 1.0193906
|
||||
7400 6.5848304 -9.2649536 0.89449647 1.0526316 1.0193906
|
||||
7500 6.6468599 -9.3004561 0.53259674 1.0304709 1.0083102
|
||||
7600 6.7096387 -9.3824628 0.40095675 1.0193906 1.0083102
|
||||
7700 6.6205931 -9.2612947 0.44113095 1.0083102 1.0083102
|
||||
7800 6.444935 -9.073124 0.47355329 1.0193906 1.0083102
|
||||
7900 6.6143353 -9.2763501 0.57936627 1.0193906 1.0083102
|
||||
8000 6.5718284 -9.2099799 0.88048189 1.0637119 1.0083102
|
||||
8100 6.9155381 -9.5644544 0.36029314 1.0415512 1.0083102
|
||||
8200 6.4217261 -9.0582117 0.4577164 1.0193906 1.0193906
|
||||
8300 6.4639521 -9.0911283 0.50560328 1.0193906 1.0193906
|
||||
8400 6.2047897 -8.8357836 0.71150301 1.0083102 1.0083102
|
||||
8500 6.5688691 -9.2701491 0.5963871 1.0193906 1.0083102
|
||||
8600 6.6803448 -9.3311473 0.47008064 1.0304709 1.0083102
|
||||
8700 6.4794219 -9.1136868 0.97764575 1.0193906 1.0193906
|
||||
8800 6.3899651 -9.0655629 0.72557611 1.0083102 1.0193906
|
||||
8900 6.4446062 -9.1121453 0.53050589 1.0193906 1.0083102
|
||||
9000 6.7012614 -9.3365992 0.63041848 1.0415512 1.0083102
|
||||
9100 6.3982388 -9.0510004 0.34575359 1.0415512 1.0083102
|
||||
9200 6.9775773 -9.6647109 0.97993232 1.0304709 1.0193906
|
||||
9300 6.5504231 -9.2113542 0.58697844 1.0193906 1.0193906
|
||||
9400 6.6900283 -9.3954145 0.40867465 1.0083102 1.0193906
|
||||
9500 6.3553229 -8.9965934 0.60133843 1.0526316 1.0193906
|
||||
9600 6.4861076 -9.1404384 1.0033387 1.0193906 1.0193906
|
||||
9700 6.469481 -9.1202491 0.85523385 1.0083102 1.0193906
|
||||
9800 6.5508552 -9.188341 0.6068644 1.0304709 1.0083102
|
||||
9900 6.4355199 -9.1044882 0.83288252 1.0304709 1.0193906
|
||||
10000 6.4850092 -9.1433721 0.58691238 1.0193906 1.0193906
|
||||
Loop time of 0.418243 on 4 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 10328920.895 tau/day, 23909.539 timesteps/s
|
||||
87.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.062269 | 0.073833 | 0.096031 | 4.9 | 17.65
|
||||
Neigh | 0.066658 | 0.072882 | 0.084956 | 2.7 | 17.43
|
||||
Comm | 0.10814 | 0.13013 | 0.14677 | 4.4 | 31.11
|
||||
Output | 0.0015733 | 0.0017747 | 0.0023153 | 0.7 | 0.42
|
||||
Modify | 0.060045 | 0.060904 | 0.061674 | 0.3 | 14.56
|
||||
Other | | 0.07872 | | | 18.82
|
||||
|
||||
Nlocal: 90.25 ave 92 max 89 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 33.25 ave 57 max 13 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
Neighs: 309.25 ave 496 max 125 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 1237
|
||||
Ave neighs/atom = 3.42659
|
||||
Neighbor list builds = 3620
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -1,110 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000552893 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000512123 seconds
|
||||
iteration count = 1
|
||||
group weights: fast=1 slow=1
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.628 | 4.819 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
Loop time of 1.95661 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 55197.383 tau/day, 127.772 timesteps/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0628 | 1.263 | 1.4632 | 17.8 | 64.55
|
||||
Neigh | 0.42332 | 0.43486 | 0.44639 | 1.7 | 22.22
|
||||
Comm | 0.033167 | 0.2449 | 0.45664 | 42.8 | 12.52
|
||||
Output | 0.00015879 | 0.00017142 | 0.00018406 | 0.0 | 0.01
|
||||
Modify | 0.010039 | 0.010042 | 0.010045 | 0.0 | 0.51
|
||||
Other | | 0.003658 | | | 0.19
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10441 ave 10457 max 10425 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 349156 max 247508 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
@ -1,110 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000427008 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000735044 seconds
|
||||
iteration count = 2
|
||||
group weights: fast=1 slow=1
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.566 | 3.947 | 4.329 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
Loop time of 1.48981 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 72492.623 tau/day, 167.807 timesteps/s
|
||||
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.22803 | 0.67101 | 1.1622 | 43.7 | 45.04
|
||||
Neigh | 0.20611 | 0.2259 | 0.23756 | 2.5 | 15.16
|
||||
Comm | 0.085412 | 0.58198 | 1.045 | 47.7 | 39.06
|
||||
Output | 0.00016332 | 0.00028861 | 0.0006516 | 0.0 | 0.02
|
||||
Modify | 0.0069213 | 0.0070978 | 0.0072331 | 0.1 | 0.48
|
||||
Other | | 0.003534 | | | 0.24
|
||||
|
||||
Nlocal: 1000 ave 1001 max 999 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 8727 ave 8761 max 8674 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Neighs: 149349 ave 260848 max 51191 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 597396
|
||||
Ave neighs/atom = 149.349
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
@ -1,146 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.00050807 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
balance 1.0 shift x 5 1.1 # out unweighted.txt
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000545979 seconds
|
||||
iteration count = 1
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
rebalancing time: 0.000159502 seconds
|
||||
iteration count = 0
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
variable weight atom (type==1)*1.0+(type==2)*v_factor
|
||||
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
|
||||
rebalancing time: 0.000320673 seconds
|
||||
iteration count = 1
|
||||
weight variable: weight
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
rebalancing time: 0.000132561 seconds
|
||||
iteration count = 0
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
rebalancing time: 0.000235796 seconds
|
||||
iteration count = 1
|
||||
group weights: fast=1 slow=1
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
Loop time of 1.99136 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 54234.216 tau/day, 125.542 timesteps/s
|
||||
99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0081 | 1.262 | 1.5159 | 22.6 | 63.37
|
||||
Neigh | 0.40357 | 0.41713 | 0.43069 | 2.1 | 20.95
|
||||
Comm | 0.033287 | 0.30076 | 0.56822 | 48.8 | 15.10
|
||||
Output | 0.00014162 | 0.00015128 | 0.00016093 | 0.0 | 0.01
|
||||
Modify | 0.0072243 | 0.0073462 | 0.007468 | 0.1 | 0.37
|
||||
Other | | 0.003961 | | | 0.20
|
||||
|
||||
Nlocal: 2000 ave 2051 max 1949 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10443 ave 10506 max 10380 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 363449 max 233215 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
@ -1,146 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000426769 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
balance 1.0 shift x 5 1.1 # out unweighted.txt
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000867605 seconds
|
||||
iteration count = 2
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
rebalancing time: 0.000295401 seconds
|
||||
iteration count = 0
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.75 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
variable weight atom (type==1)*1.0+(type==2)*v_factor
|
||||
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
|
||||
rebalancing time: 0.000428915 seconds
|
||||
iteration count = 2
|
||||
weight variable: weight
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
rebalancing time: 0.000236273 seconds
|
||||
iteration count = 0
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.75 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
rebalancing time: 0.000319958 seconds
|
||||
iteration count = 2
|
||||
group weights: fast=1 slow=1
|
||||
initial/final max load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 1.45972 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 73986.752 tau/day, 171.266 timesteps/s
|
||||
95.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.34936 | 0.66325 | 1.1729 | 40.9 | 45.44
|
||||
Neigh | 0.15811 | 0.20835 | 0.24806 | 7.4 | 14.27
|
||||
Comm | 0.04955 | 0.57875 | 0.86745 | 43.6 | 39.65
|
||||
Output | 0.00015831 | 0.00028872 | 0.00064492 | 0.0 | 0.02
|
||||
Modify | 0.0030367 | 0.0040676 | 0.0050561 | 1.1 | 0.28
|
||||
Other | | 0.005014 | | | 0.34
|
||||
|
||||
Nlocal: 1000 ave 1263 max 712 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Nghost: 8711.5 ave 9045 max 8325 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 149325 ave 275165 max 77227 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 597299
|
||||
Ave neighs/atom = 149.325
|
||||
Neighbor list builds = 23
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
@ -1,117 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
#atom_style charge
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000510931 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
#set type 1:2 charge 0.0
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/long/coul/long long off 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
kspace_style pppm/disp 1.0e-4
|
||||
kspace_modify gewald/disp 0.1
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
fix 0 all balance 20 1.0 shift x 5 1.0 weight group 2 fast 1.0 slow 2.0 weight time 0.66
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
PPPMDisp initialization ...
|
||||
Dispersion G vector (1/distance) = 0.1
|
||||
Dispersion grid = 2 2 2
|
||||
Dispersion stencil order = 5
|
||||
Dispersion estimated absolute RMS force accuracy = 1.01251
|
||||
Dispersion estimated absolute real space RMS force accuracy = 1.01251
|
||||
Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07
|
||||
Disperion estimated relative force accuracy = 1.01251
|
||||
using double precision FFTs
|
||||
3d grid and FFT values/proc dispersion = 294 4
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/long/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.846 | 5.014 | 5.182 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 52.148338 0 53.647963 94.09503 4738.2137
|
||||
50 17.747599 42.836975 0 69.451719 143.44398 4738.2137
|
||||
100 9.0390947 49.78615 0 63.341402 117.79296 4738.2137
|
||||
150 13.456072 47.810527 0 67.989589 140.52068 4738.2137
|
||||
200 11.358932 52.542448 0 69.576586 142.87196 4738.2137
|
||||
250 13.204593 48.601437 0 68.403375 134.97484 4738.2137
|
||||
300 12.061996 50.642194 0 68.730665 133.27077 4738.2137
|
||||
350 14.107163 50.201375 0 71.356829 143.54662 4738.2137
|
||||
400 12.053939 50.221116 0 68.297504 132.01999 4738.2137
|
||||
450 13.523963 50.829687 0 71.11056 143.8183 4738.2137
|
||||
500 13.135822 50.150114 0 69.848921 137.26364 4738.2137
|
||||
Loop time of 6.95261 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 31067.471 tau/day, 71.915 timesteps/s
|
||||
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.8521 | 3.0997 | 3.3472 | 14.1 | 44.58
|
||||
Kspace | 1.1859 | 1.303 | 1.4202 | 10.3 | 18.74
|
||||
Neigh | 2.2324 | 2.387 | 2.5417 | 10.0 | 34.33
|
||||
Comm | 0.1003 | 0.12513 | 0.14996 | 7.0 | 1.80
|
||||
Output | 0.00033641 | 0.00036693 | 0.00039744 | 0.0 | 0.01
|
||||
Modify | 0.026408 | 0.02737 | 0.028331 | 0.6 | 0.39
|
||||
Other | | 0.009989 | | | 0.14
|
||||
|
||||
Nlocal: 2000 ave 2316 max 1684 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 9543.5 ave 9675 max 9412 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 254445 ave 276022 max 232868 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 508890
|
||||
Ave neighs/atom = 127.222
|
||||
Neighbor list builds = 124
|
||||
Dangerous builds = 97
|
||||
Total wall time: 0:00:06
|
||||
@ -1,117 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
#atom_style charge
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000432491 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
#set type 1:2 charge 0.0
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/long/coul/long long off 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
kspace_style pppm/disp 1.0e-4
|
||||
kspace_modify gewald/disp 0.1
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
fix 0 all balance 20 1.0 shift x 5 1.0 weight group 2 fast 1.0 slow 2.0 weight time 0.66
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
PPPMDisp initialization ...
|
||||
Dispersion G vector (1/distance) = 0.1
|
||||
Dispersion grid = 2 2 2
|
||||
Dispersion stencil order = 5
|
||||
Dispersion estimated absolute RMS force accuracy = 1.01251
|
||||
Dispersion estimated absolute real space RMS force accuracy = 1.01251
|
||||
Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07
|
||||
Disperion estimated relative force accuracy = 1.01251
|
||||
using double precision FFTs
|
||||
3d grid and FFT values/proc dispersion = 294 4
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/long/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.291 | 4.423 | 4.656 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 52.148338 0 53.647963 94.09503 4738.2137
|
||||
50 17.850656 42.620113 0 69.389403 142.80556 4738.2137
|
||||
100 9.4607189 49.700118 0 63.887649 117.51739 4738.2137
|
||||
150 13.992056 47.731988 0 68.714825 140.56926 4738.2137
|
||||
200 11.617635 52.509394 0 69.93149 142.6933 4738.2137
|
||||
250 13.536287 48.33108 0 68.630434 133.91794 4738.2137
|
||||
300 12.619985 50.328139 0 69.253384 132.46719 4738.2137
|
||||
350 14.497923 50.092405 0 71.833853 143.39356 4738.2137
|
||||
400 12.228079 50.202361 0 68.539894 131.75614 4738.2137
|
||||
450 14.01349 50.908526 0 71.923506 144.25732 4738.2137
|
||||
500 13.277341 50.381613 0 70.292644 137.20282 4738.2137
|
||||
Loop time of 6.17838 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 34960.628 tau/day, 80.927 timesteps/s
|
||||
93.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.74813 | 1.6453 | 2.5052 | 65.7 | 26.63
|
||||
Kspace | 1.036 | 2.9098 | 4.5974 | 94.8 | 47.10
|
||||
Neigh | 0.27464 | 1.2099 | 2.4155 | 84.8 | 19.58
|
||||
Comm | 0.1711 | 0.36843 | 0.5217 | 25.2 | 5.96
|
||||
Output | 0.00052595 | 0.0053349 | 0.0074508 | 3.8 | 0.09
|
||||
Modify | 0.023363 | 0.027308 | 0.032521 | 2.3 | 0.44
|
||||
Other | | 0.01228 | | | 0.20
|
||||
|
||||
Nlocal: 1000 ave 2002 max 241 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 7608 ave 9312 max 5850 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 127345 ave 211903 max 47616 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 509381
|
||||
Ave neighs/atom = 127.345
|
||||
Neighbor list builds = 124
|
||||
Dangerous builds = 97
|
||||
Total wall time: 0:00:06
|
||||
@ -1,228 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000553608 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.8 weight store WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mp4 c_p type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.753 | 4.944 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 3.92718 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 55001.290 tau/day, 127.318 timesteps/s
|
||||
99.2% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.2902 | 2.6102 | 2.9303 | 19.8 | 66.47
|
||||
Neigh | 0.89715 | 0.89718 | 0.8972 | 0.0 | 22.85
|
||||
Comm | 0.074355 | 0.39408 | 0.7138 | 50.9 | 10.03
|
||||
Output | 0.0003202 | 0.00035989 | 0.00039959 | 0.0 | 0.01
|
||||
Modify | 0.016438 | 0.016832 | 0.017226 | 0.3 | 0.43
|
||||
Other | | 0.008523 | | | 0.22
|
||||
|
||||
Nlocal: 2000 ave 2056 max 1944 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10457.5 ave 10508 max 10407 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 333007 max 263132 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.035
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
Loop time of 3.83028 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 56392.741 tau/day, 130.539 timesteps/s
|
||||
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.263 | 2.5605 | 2.858 | 18.6 | 66.85
|
||||
Neigh | 0.8789 | 0.88341 | 0.88791 | 0.5 | 23.06
|
||||
Comm | 0.068052 | 0.36076 | 0.65347 | 48.7 | 9.42
|
||||
Output | 0.0003016 | 0.0003438 | 0.000386 | 0.0 | 0.01
|
||||
Modify | 0.016381 | 0.016829 | 0.017277 | 0.3 | 0.44
|
||||
Other | | 0.008426 | | | 0.22
|
||||
|
||||
Nlocal: 2000 ave 2049 max 1951 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10389 ave 10436 max 10342 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 335987 max 265684 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.418
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137
|
||||
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
|
||||
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
|
||||
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
|
||||
1450 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
Loop time of 3.81946 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 56552.445 tau/day, 130.908 timesteps/s
|
||||
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.2594 | 2.5549 | 2.8504 | 18.5 | 66.89
|
||||
Neigh | 0.86746 | 0.87203 | 0.8766 | 0.5 | 22.83
|
||||
Comm | 0.06715 | 0.36699 | 0.66684 | 49.5 | 9.61
|
||||
Output | 0.00029325 | 0.00033867 | 0.00038409 | 0.0 | 0.01
|
||||
Modify | 0.016529 | 0.016817 | 0.017105 | 0.2 | 0.44
|
||||
Other | | 0.008371 | | | 0.22
|
||||
|
||||
Nlocal: 2000 ave 2034 max 1966 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10386 ave 10936 max 9836 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 302958 ave 337188 max 268729 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 605917
|
||||
Ave neighs/atom = 151.479
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
1550 0.53713593 -6.2504069 0 -5.4449044 -1.764709 4738.2137
|
||||
1600 0.54679556 -6.2646482 0 -5.4446599 -1.8115775 4738.2137
|
||||
1650 0.53806577 -6.2519006 0 -5.4450037 -1.7409142 4738.2137
|
||||
1700 0.5347951 -6.2468962 0 -5.4449041 -1.7162331 4738.2137
|
||||
1750 0.53714568 -6.2506577 0 -5.4451406 -1.7340499 4738.2137
|
||||
1800 0.52749839 -6.2358664 0 -5.4448167 -1.6874961 4738.2137
|
||||
1850 0.54585956 -6.2629394 0 -5.4443547 -1.7758764 4738.2137
|
||||
1900 0.53010831 -6.2387561 0 -5.4437925 -1.6381825 4738.2137
|
||||
1950 0.54288557 -6.2583073 0 -5.4441826 -1.7368524 4738.2137
|
||||
2000 0.52765923 -6.2348572 0 -5.4435663 -1.5588839 4738.2137
|
||||
Loop time of 3.78423 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 57078.976 tau/day, 132.127 timesteps/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.2449 | 2.5388 | 2.8328 | 18.4 | 67.09
|
||||
Neigh | 0.85527 | 0.85828 | 0.86129 | 0.3 | 22.68
|
||||
Comm | 0.065453 | 0.36215 | 0.65885 | 49.3 | 9.57
|
||||
Output | 0.00030518 | 0.00032794 | 0.00035071 | 0.0 | 0.01
|
||||
Modify | 0.016444 | 0.016597 | 0.01675 | 0.1 | 0.44
|
||||
Other | | 0.008044 | | | 0.21
|
||||
|
||||
Nlocal: 2000 ave 2031 max 1969 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10334 ave 10921 max 9747 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 303988 ave 338808 max 269168 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 607976
|
||||
Ave neighs/atom = 151.994
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:15
|
||||
@ -1,228 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000430107 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.8 weight store WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mp4 c_p type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 2.45924 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 87831.985 tau/day, 203.315 timesteps/s
|
||||
97.9% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1372 | 1.4179 | 1.6656 | 18.1 | 57.66
|
||||
Neigh | 0.30681 | 0.46841 | 0.69372 | 24.1 | 19.05
|
||||
Comm | 0.46019 | 0.55206 | 0.6052 | 7.7 | 22.45
|
||||
Output | 0.00034404 | 0.0005753 | 0.001132 | 0.0 | 0.02
|
||||
Modify | 0.007339 | 0.0099927 | 0.013719 | 2.7 | 0.41
|
||||
Other | | 0.01029 | | | 0.42
|
||||
|
||||
Nlocal: 1000 ave 1549 max 605 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8755 ave 9851 max 8071 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149308 ave 164554 max 128538 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.308
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 2.389 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 90414.542 tau/day, 209.293 timesteps/s
|
||||
97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2112 | 1.381 | 1.5214 | 11.0 | 57.81
|
||||
Neigh | 0.29746 | 0.48382 | 0.74669 | 27.5 | 20.25
|
||||
Comm | 0.40449 | 0.50032 | 0.57922 | 9.4 | 20.94
|
||||
Output | 0.00033617 | 0.00064272 | 0.0013907 | 0.0 | 0.03
|
||||
Modify | 0.0070128 | 0.010942 | 0.015494 | 3.7 | 0.46
|
||||
Other | | 0.01223 | | | 0.51
|
||||
|
||||
Nlocal: 1000 ave 1569 max 595 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8715.25 ave 9779 max 8018 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150170 ave 163282 max 132114 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 600678
|
||||
Ave neighs/atom = 150.169
|
||||
Neighbor list builds = 53
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
|
||||
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
|
||||
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
|
||||
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
|
||||
Loop time of 2.45895 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 87842.291 tau/day, 203.339 timesteps/s
|
||||
95.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2592 | 1.4017 | 1.5327 | 11.0 | 57.01
|
||||
Neigh | 0.28831 | 0.47661 | 0.75988 | 28.7 | 19.38
|
||||
Comm | 0.41426 | 0.54907 | 0.6044 | 10.6 | 22.33
|
||||
Output | 0.0003705 | 0.00060898 | 0.0012109 | 0.0 | 0.02
|
||||
Modify | 0.014004 | 0.016774 | 0.020669 | 1.9 | 0.68
|
||||
Other | | 0.01415 | | | 0.58
|
||||
|
||||
Nlocal: 1000 ave 1543 max 605 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8704.5 ave 9803 max 7983 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150494 ave 166334 max 129306 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 601974
|
||||
Ave neighs/atom = 150.494
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
|
||||
1550 0.55327018 -6.2750126 0 -5.4453148 -1.9506585 4738.2137
|
||||
1600 0.54419004 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
|
||||
1650 0.54710034 -6.2661938 0 -5.4457484 -1.8882763 4738.2137
|
||||
1700 0.53665691 -6.2504958 0 -5.4457117 -1.8068009 4738.2137
|
||||
1750 0.5486471 -6.2681127 0 -5.4453478 -1.8662656 4738.2137
|
||||
1800 0.54476222 -6.2615086 0 -5.4445695 -1.8352838 4738.2137
|
||||
1850 0.54143048 -6.2555517 0 -5.443609 -1.8005726 4738.2137
|
||||
1900 0.53992511 -6.254136 0 -5.4444508 -1.7768715 4738.2137
|
||||
1950 0.54665895 -6.2640958 0 -5.4443124 -1.7946993 4738.2137
|
||||
2000 0.5455751 -6.2625337 0 -5.4443756 -1.8072242 4738.2137
|
||||
Loop time of 2.42708 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 88995.678 tau/day, 206.009 timesteps/s
|
||||
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2482 | 1.3902 | 1.5329 | 10.6 | 57.28
|
||||
Neigh | 0.31099 | 0.50813 | 0.78451 | 28.1 | 20.94
|
||||
Comm | 0.37293 | 0.5011 | 0.58684 | 11.2 | 20.65
|
||||
Output | 0.00033593 | 0.00060582 | 0.0012991 | 0.0 | 0.02
|
||||
Modify | 0.007091 | 0.0097566 | 0.013303 | 2.7 | 0.40
|
||||
Other | | 0.01727 | | | 0.71
|
||||
|
||||
Nlocal: 1000 ave 1539 max 607 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8677 ave 9837 max 7981 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Neighs: 151655 ave 168263 max 129443 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 606619
|
||||
Ave neighs/atom = 151.655
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:09
|
||||
@ -1,141 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000511885 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
comm_style tiled
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
|
||||
run 250
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.329 | 4.52 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
Loop time of 1.80309 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 59897.213 tau/day, 138.651 timesteps/s
|
||||
97.9% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2185 | 1.2646 | 1.3106 | 4.1 | 70.13
|
||||
Neigh | 0.43131 | 0.43248 | 0.43365 | 0.2 | 23.99
|
||||
Comm | 0.045418 | 0.090311 | 0.1352 | 14.9 | 5.01
|
||||
Output | 0.00017476 | 0.00021195 | 0.00024915 | 0.0 | 0.01
|
||||
Modify | 0.011012 | 0.01103 | 0.011048 | 0.0 | 0.61
|
||||
Other | | 0.004476 | | | 0.25
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10412.5 ave 10414 max 10411 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 299797 max 296867 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.929 | 4.929 | 4.93 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 1.77097 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 60983.669 tau/day, 141.166 timesteps/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2353 | 1.2515 | 1.2678 | 1.5 | 70.67
|
||||
Neigh | 0.44235 | 0.44303 | 0.44371 | 0.1 | 25.02
|
||||
Comm | 0.045978 | 0.061555 | 0.077133 | 6.3 | 3.48
|
||||
Output | 0.0001564 | 0.00016713 | 0.00017786 | 0.0 | 0.01
|
||||
Modify | 0.010305 | 0.01031 | 0.010315 | 0.0 | 0.58
|
||||
Other | | 0.004365 | | | 0.25
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10466.5 ave 10470 max 10463 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 349236 max 246903 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.035
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:03
|
||||
@ -1,141 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000440836 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
comm_style tiled
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
|
||||
run 250
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.917 | 3.927 | 3.945 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
Loop time of 1.0693 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 101000.295 tau/day, 233.797 timesteps/s
|
||||
89.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.58255 | 0.65493 | 0.72281 | 8.3 | 61.25
|
||||
Neigh | 0.214 | 0.22344 | 0.23158 | 1.4 | 20.90
|
||||
Comm | 0.10451 | 0.17801 | 0.25967 | 17.3 | 16.65
|
||||
Output | 0.00015521 | 0.00020903 | 0.00034142 | 0.0 | 0.02
|
||||
Modify | 0.007113 | 0.0073407 | 0.0076027 | 0.2 | 0.69
|
||||
Other | | 0.005369 | | | 0.50
|
||||
|
||||
Nlocal: 1000 ave 1005 max 996 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 7674 ave 7679 max 7670 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Neighs: 149349 ave 149991 max 147960 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
|
||||
Total # of neighbors = 597396
|
||||
Ave neighs/atom = 149.349
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.922 | 4.004 | 4.078 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 0.999028 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 108105.088 tau/day, 250.243 timesteps/s
|
||||
93.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.60256 | 0.6507 | 0.68091 | 3.8 | 65.13
|
||||
Neigh | 0.21602 | 0.21945 | 0.22516 | 0.8 | 21.97
|
||||
Comm | 0.087366 | 0.11787 | 0.16957 | 9.6 | 11.80
|
||||
Output | 0.00016737 | 0.00028127 | 0.00057006 | 0.0 | 0.03
|
||||
Modify | 0.0065138 | 0.0066211 | 0.0067828 | 0.1 | 0.66
|
||||
Other | | 0.004103 | | | 0.41
|
||||
|
||||
Nlocal: 1000 ave 1005 max 994 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 7675.75 ave 7703 max 7648 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 149308 ave 173909 max 124842 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.308
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:02
|
||||
@ -1,211 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000495195 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
rebalancing time: 0.000623703 seconds
|
||||
iteration count = 1
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250 post no
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
Loop time of 1.97176 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
rebalancing time: 0.000482321 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 290759 262123
|
||||
initial/final imbalance factor = 1.10982 1.00052
|
||||
x cuts: 0 0.45166 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.304 | 4.492 | 4.681 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
Loop time of 1.77716 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
rebalancing time: 0.000497341 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 296648 269016
|
||||
initial/final imbalance factor = 1.10642 1.00336
|
||||
x cuts: 0 0.501461 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
|
||||
Loop time of 2.0039 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
rebalancing time: 0.000368118 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final max load/proc = 168.493 167.093
|
||||
initial/final imbalance factor = 1.00948 1.00109
|
||||
x cuts: 0 0.499991 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
|
||||
Loop time of 2.0382 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 52987.998 tau/day, 122.657 timesteps/s
|
||||
98.9% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.96918 | 1.257 | 1.5449 | 25.7 | 61.67
|
||||
Neigh | 0.40421 | 0.42672 | 0.44923 | 3.4 | 20.94
|
||||
Comm | 0.032542 | 0.34306 | 0.65358 | 53.0 | 16.83
|
||||
Output | 0.00014377 | 0.00015366 | 0.00016356 | 0.0 | 0.01
|
||||
Modify | 0.0070617 | 0.007337 | 0.0076122 | 0.3 | 0.36
|
||||
Other | | 0.003878 | | | 0.19
|
||||
|
||||
Nlocal: 2000 ave 2056 max 1944 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10403.5 ave 10525 max 10282 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 365656 max 236015 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.418
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
rebalancing time: 0.000344753 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final max load/proc = 170.235 168.809
|
||||
initial/final imbalance factor = 1.01037 1.00191
|
||||
x cuts: 0 0.49755 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134
|
||||
Loop time of 2.01086 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 53708.387 tau/day, 124.325 timesteps/s
|
||||
98.9% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0037 | 1.2615 | 1.5192 | 23.0 | 62.73
|
||||
Neigh | 0.40846 | 0.4277 | 0.44695 | 2.9 | 21.27
|
||||
Comm | 0.033029 | 0.31012 | 0.5872 | 49.8 | 15.42
|
||||
Output | 0.00014424 | 0.00015259 | 0.00016093 | 0.0 | 0.01
|
||||
Modify | 0.007298 | 0.0074347 | 0.0075715 | 0.2 | 0.37
|
||||
Other | | 0.003999 | | | 0.20
|
||||
|
||||
Nlocal: 2000 ave 2038 max 1962 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10391 ave 10489 max 10293 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 301104 ave 358264 max 243943 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 602207
|
||||
Ave neighs/atom = 150.552
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:09
|
||||
@ -1,211 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000429153 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65)
|
||||
rebalancing time: 0.000684023 seconds
|
||||
iteration count = 3
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 1200 1000
|
||||
initial/final imbalance factor = 1.2 1
|
||||
x cuts: 0 0.25 0.5 0.71875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250 post no
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.802 | 4.188 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 1.44749 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
rebalancing time: 0.000543356 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 220132 125739
|
||||
initial/final imbalance factor = 1.75833 1.00436
|
||||
x cuts: 0 0.304443 0.450928 0.626678 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.814 | 3.999 | 4.192 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
Loop time of 1.19834 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
rebalancing time: 0.000308752 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
initial/final max load/proc = 147109 128929
|
||||
initial/final imbalance factor = 1.14487 1.00338
|
||||
x cuts: 0 0.304873 0.449926 0.59527 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
Loop time of 1.23246 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
rebalancing time: 0.000306845 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final max load/proc = 114.116 101.665
|
||||
initial/final imbalance factor = 1.12567 1.00285
|
||||
x cuts: 0 0.30983 0.449501 0.588031 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
|
||||
Loop time of 1.13265 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 95351.673 tau/day, 220.721 timesteps/s
|
||||
97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.64092 | 0.67347 | 0.70289 | 3.5 | 59.46
|
||||
Neigh | 0.11654 | 0.22172 | 0.35287 | 22.2 | 19.58
|
||||
Comm | 0.068215 | 0.22827 | 0.36221 | 28.0 | 20.15
|
||||
Output | 0.00016975 | 0.00031555 | 0.00065875 | 0.0 | 0.03
|
||||
Modify | 0.00214 | 0.004007 | 0.0062947 | 3.0 | 0.35
|
||||
Other | | 0.004862 | | | 0.43
|
||||
|
||||
Nlocal: 1000 ave 1651 max 529 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8692.5 ave 9709 max 8037 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150170 ave 154877 max 145634 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 600681
|
||||
Ave neighs/atom = 150.17
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
rebalancing time: 0.000319719 seconds
|
||||
iteration count = 10
|
||||
neigh weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final max load/proc = 102.192 99.2749
|
||||
initial/final imbalance factor = 1.03206 1.0026
|
||||
x cuts: 0 0.312695 0.449907 0.587625 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.019 | 4.209 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797
|
||||
Loop time of 1.16447 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 92745.661 tau/day, 214.689 timesteps/s
|
||||
97.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.61612 | 0.67903 | 0.73112 | 5.1 | 58.31
|
||||
Neigh | 0.11722 | 0.22257 | 0.35236 | 22.3 | 19.11
|
||||
Comm | 0.099441 | 0.25198 | 0.42338 | 28.4 | 21.64
|
||||
Output | 0.00018501 | 0.0012686 | 0.0040495 | 4.5 | 0.11
|
||||
Modify | 0.0020952 | 0.0044899 | 0.0086782 | 4.0 | 0.39
|
||||
Other | | 0.005134 | | | 0.44
|
||||
|
||||
Nlocal: 1000 ave 1631 max 523 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8693.75 ave 9752 max 8002 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149995 ave 161500 max 141963 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 599979
|
||||
Ave neighs/atom = 149.995
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:06
|
||||
@ -1,257 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000491142 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.000805378 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final max load/proc = 2960 3120
|
||||
initial/final imbalance factor = 1.06093 1.11828
|
||||
x cuts: 0 0.449707 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
variable lastweight atom c_p
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 10 1.0 weight var lastweight weight time 0.5 weight store WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.708 | 4.876 | 5.044 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 5.01752 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 43049.176 tau/day, 99.651 timesteps/s
|
||||
98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.4325 | 2.6317 | 3.8309 | 73.9 | 52.45
|
||||
Neigh | 0.72307 | 0.89995 | 1.0768 | 18.6 | 17.94
|
||||
Comm | 0.08143 | 1.4587 | 2.836 | 114.0 | 29.07
|
||||
Output | 0.00034356 | 0.00034773 | 0.00035191 | 0.0 | 0.01
|
||||
Modify | 0.015713 | 0.017661 | 0.01961 | 1.5 | 0.35
|
||||
Other | | 0.009141 | | | 0.18
|
||||
|
||||
Nlocal: 2000 ave 2500 max 1500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10457 ave 11055 max 9859 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 483758 max 112381 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.035
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.092 | 5.269 | 5.445 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
Loop time of 5.38962 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 40077.052 tau/day, 92.771 timesteps/s
|
||||
98.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.93627 | 2.5477 | 4.1591 | 101.0 | 47.27
|
||||
Neigh | 0.61458 | 0.87078 | 1.127 | 27.5 | 16.16
|
||||
Comm | 0.072418 | 1.9424 | 3.8124 | 134.2 | 36.04
|
||||
Output | 0.00034833 | 0.00035048 | 0.00035262 | 0.0 | 0.01
|
||||
Modify | 0.014652 | 0.018169 | 0.021687 | 2.6 | 0.34
|
||||
Other | | 0.01024 | | | 0.19
|
||||
|
||||
Nlocal: 2000 ave 2561 max 1439 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10257 ave 11109 max 9405 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 498670 max 103001 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.418
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
rebalancing time: 0.000744104 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final max load/proc = 4428.8 2798.1
|
||||
initial/final imbalance factor = 1.58738 1.0029
|
||||
x cuts: 0 0.45485 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
|
||||
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.098 | 5.464 | 5.83 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137
|
||||
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
|
||||
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
|
||||
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
|
||||
1450 0.54218439 -6.2574683 0 -5.444395 -1.7901189 4738.2137
|
||||
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
|
||||
Loop time of 5.50675 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 39224.584 tau/day, 90.798 timesteps/s
|
||||
98.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1091 | 2.6165 | 4.124 | 93.2 | 47.51
|
||||
Neigh | 0.49666 | 0.88338 | 1.2701 | 41.1 | 16.04
|
||||
Comm | 0.079062 | 1.9768 | 3.8745 | 135.0 | 35.90
|
||||
Output | 0.00032926 | 0.00041151 | 0.00049376 | 0.0 | 0.01
|
||||
Modify | 0.012776 | 0.018102 | 0.023428 | 4.0 | 0.33
|
||||
Other | | 0.01156 | | | 0.21
|
||||
|
||||
Nlocal: 2000 ave 3010 max 990 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10343 ave 12129 max 8557 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 302958 ave 519016 max 86901 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 605917
|
||||
Ave neighs/atom = 151.479
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.872 | 5.897 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
|
||||
1550 0.5371361 -6.250403 0 -5.4449003 -1.7647032 4738.2137
|
||||
1600 0.54679571 -6.2646443 0 -5.4446558 -1.8115722 4738.2137
|
||||
1650 0.53806587 -6.2519009 0 -5.4450039 -1.7409152 4738.2137
|
||||
1700 0.53479436 -6.2469032 0 -5.4449122 -1.7162441 4738.2137
|
||||
1750 0.53714071 -6.2506513 0 -5.4451416 -1.7340205 4738.2137
|
||||
1800 0.52750533 -6.2358819 0 -5.4448217 -1.687537 4738.2137
|
||||
1850 0.54585346 -6.262937 0 -5.4443615 -1.7758597 4738.2137
|
||||
1900 0.53011247 -6.2387653 0 -5.4437954 -1.6382086 4738.2137
|
||||
1950 0.54287683 -6.2583097 0 -5.4441981 -1.7367469 4738.2137
|
||||
2000 0.52771288 -6.2349676 0 -5.4435962 -1.5593804 4738.2137
|
||||
Loop time of 5.80884 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 37184.695 tau/day, 86.076 timesteps/s
|
||||
97.7% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.71314 | 2.5435 | 4.3738 | 114.8 | 43.79
|
||||
Neigh | 0.39935 | 0.85806 | 1.3168 | 49.5 | 14.77
|
||||
Comm | 0.082629 | 2.3761 | 4.6695 | 148.8 | 40.90
|
||||
Output | 0.00034571 | 0.00044024 | 0.00053477 | 0.0 | 0.01
|
||||
Modify | 0.011643 | 0.018227 | 0.024811 | 4.9 | 0.31
|
||||
Other | | 0.01257 | | | 0.22
|
||||
|
||||
Nlocal: 2000 ave 3032 max 968 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10266 ave 12245 max 8287 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 303998 ave 525128 max 82868 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 607996
|
||||
Ave neighs/atom = 151.999
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:21
|
||||
@ -1,257 +0,0 @@
|
||||
LAMMPS (27 Nov 2018)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
Time spent = 0.000424862 secs
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
Neighbor list info ...
|
||||
update every 2 steps, delay 4 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
rebalancing time: 0.00115108 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final max load/proc = 2160 1620
|
||||
initial/final imbalance factor = 1.54839 1.16129
|
||||
x cuts: 0 0.300049 0.449951 0.599854 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
variable lastweight atom c_p
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 10 1.0 weight var lastweight weight time 0.5 weight store WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.132 | 4.192 | 4.274 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 2.66424 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 81073.650 tau/day, 187.670 timesteps/s
|
||||
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1083 | 1.3909 | 1.7318 | 24.2 | 52.21
|
||||
Neigh | 0.19732 | 0.45425 | 0.7722 | 38.2 | 17.05
|
||||
Comm | 0.24921 | 0.79627 | 1.3351 | 60.3 | 29.89
|
||||
Output | 0.00041294 | 0.00065368 | 0.0011899 | 0.0 | 0.02
|
||||
Modify | 0.0071657 | 0.010935 | 0.015748 | 3.6 | 0.41
|
||||
Other | | 0.01124 | | | 0.42
|
||||
|
||||
Nlocal: 1000 ave 1870 max 299 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8679.25 ave 10190 max 7374 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Neighs: 149308 ave 215125 max 81132 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.308
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.387 | 4.664 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 3.02509 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 71402.836 tau/day, 165.284 timesteps/s
|
||||
96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.6808 | 1.3385 | 1.959 | 52.5 | 44.25
|
||||
Neigh | 0.13127 | 0.4678 | 0.86924 | 48.5 | 15.46
|
||||
Comm | 0.19735 | 1.1921 | 2.1903 | 85.9 | 39.41
|
||||
Output | 0.00045371 | 0.00090569 | 0.0013952 | 0.0 | 0.03
|
||||
Modify | 0.0062041 | 0.011167 | 0.01691 | 4.5 | 0.37
|
||||
Other | | 0.01462 | | | 0.48
|
||||
|
||||
Nlocal: 1000 ave 1935 max 262 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8739.75 ave 10498 max 7333 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Neighs: 150170 ave 231608 max 72161 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 600678
|
||||
Ave neighs/atom = 150.169
|
||||
Neighbor list builds = 53
|
||||
Dangerous builds = 0
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
rebalancing time: 0.000575304 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final max load/proc = 2318.1 1408.1
|
||||
initial/final imbalance factor = 1.66172 1.00939
|
||||
x cuts: 0 0.337054 0.454419 0.59556 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
|
||||
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.393 | 4.673 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
|
||||
1300 0.54134321 -6.2590728 0 -5.447261 -1.917027 4738.2137
|
||||
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
|
||||
1400 0.53726925 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525929 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.54223341 -6.2591056 0 -5.4459588 -1.8866983 4738.2137
|
||||
Loop time of 3.07108 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 70333.514 tau/day, 162.809 timesteps/s
|
||||
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.77463 | 1.3897 | 2.1328 | 51.3 | 45.25
|
||||
Neigh | 0.13416 | 0.45546 | 0.80534 | 46.9 | 14.83
|
||||
Comm | 0.17763 | 1.2036 | 2.1448 | 83.6 | 39.19
|
||||
Output | 0.00039482 | 0.00067067 | 0.0013118 | 0.0 | 0.02
|
||||
Modify | 0.0058403 | 0.010695 | 0.015841 | 4.5 | 0.35
|
||||
Other | | 0.01099 | | | 0.36
|
||||
|
||||
Nlocal: 1000 ave 1955 max 199 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 8729 ave 10472 max 7399 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Neighs: 150494 ave 251670 max 54664 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 601974
|
||||
Ave neighs/atom = 150.494
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.393 | 4.673 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54223341 -6.2591056 0 -5.4459588 -1.8866983 4738.2137
|
||||
1550 0.55327047 -6.2750129 0 -5.4453147 -1.9506601 4738.2137
|
||||
1600 0.54419056 -6.2612631 0 -5.4451813 -1.8559469 4738.2137
|
||||
1650 0.54710007 -6.2661977 0 -5.4457528 -1.8882828 4738.2137
|
||||
1700 0.53665429 -6.250492 0 -5.4457118 -1.8067907 4738.2137
|
||||
1750 0.54864943 -6.2681198 0 -5.4453514 -1.8662924 4738.2137
|
||||
1800 0.54477002 -6.2615118 0 -5.4445611 -1.835304 4738.2137
|
||||
1850 0.54143129 -6.2555621 0 -5.4436182 -1.8005839 4738.2137
|
||||
1900 0.53994573 -6.254175 0 -5.4444588 -1.7770422 4738.2137
|
||||
1950 0.54665379 -6.2640981 0 -5.4443224 -1.7946205 4738.2137
|
||||
2000 0.54548501 -6.2623919 0 -5.4443689 -1.8063177 4738.2137
|
||||
Loop time of 3.48709 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 61942.848 tau/day, 143.386 timesteps/s
|
||||
96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.42099 | 1.3571 | 2.3564 | 80.4 | 38.92
|
||||
Neigh | 0.083965 | 0.4942 | 0.96204 | 58.6 | 14.17
|
||||
Comm | 0.25895 | 1.6131 | 2.9631 | 106.2 | 46.26
|
||||
Output | 0.00042915 | 0.00068706 | 0.0012567 | 0.0 | 0.02
|
||||
Modify | 0.0051193 | 0.010964 | 0.017898 | 5.5 | 0.31
|
||||
Other | | 0.01109 | | | 0.32
|
||||
|
||||
Nlocal: 1000 ave 2036 max 127 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 8722.75 ave 10448 max 7456 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 151642 ave 269558 max 35372 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 606566
|
||||
Ave neighs/atom = 151.642
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:12
|
||||
255
examples/balance/log.3Nov23.balance.bond.fast.g++.2
Normal file
255
examples/balance/log.3Nov23.balance.bond.fast.g++.2
Normal file
@ -0,0 +1,255 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
|
||||
|
||||
special_bonds lj/coul 0 1 1
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 1 1
|
||||
special bond factors coul: 0 1 1
|
||||
0 = max # of 1-2 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Generated 0 of 0 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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 1 1
|
||||
special bond factors coul: 0 1 1
|
||||
6 = max # of 1-2 neighbors
|
||||
6 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
comm_modify cutoff 10.0 # because bonds stretch a long ways
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
timestep 0.001
|
||||
|
||||
run 10000
|
||||
Generated 0 of 0 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 = 2.8
|
||||
ghost atom cutoff = 10
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.157 | 5.167 | 5.178 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -2.2032569 3.1039469 2 1.0193906
|
||||
100 25.57187 -2.2902218 2.9990153 1.0193906 1.0027701
|
||||
200 25.532511 -2.5273097 2.8286231 1.0304709 1.0027701
|
||||
300 25.860246 -3.0674998 2.6725358 1.0138504 1.0027701
|
||||
400 26.628011 -4.394738 2.6618897 1.0138504 1.0083102
|
||||
500 27.627309 -6.2305012 2.6564278 1.0138504 1.0027701
|
||||
600 28.881803 -8.2757766 2.8249236 1.0138504 1.0027701
|
||||
700 29.941402 -9.9816088 2.9828232 1.0138504 1.0027701
|
||||
800 31.118457 -12.199787 3.2044549 1.0249307 1.0083102
|
||||
900 32.393498 -14.204491 2.9496587 1.0304709 1.0027701
|
||||
1000 33.392657 -15.747519 3.1613807 1.0249307 1.0027701
|
||||
1100 34.671769 -17.728904 3.019138 1.0193906 1.0083102
|
||||
1200 35.632627 -19.846347 3.1061176 1.0193906 1.0083102
|
||||
1300 36.77272 -21.156179 3.2353009 1.0415512 1.0027701
|
||||
1400 38.241608 -22.744765 4.1163075 1.0193906 1.0027701
|
||||
1500 40.072478 -25.139827 5.3032535 1.0304709 1.0027701
|
||||
1600 40.665382 -25.901697 5.4330761 1.0304709 1.0027701
|
||||
1700 40.957034 -26.28667 7.1881521 1.0360111 1.0027701
|
||||
1800 41.536831 -27.393841 6.6814405 1.0470914 1.0027701
|
||||
1900 41.952676 -28.123051 7.4683871 1.0360111 1.0027701
|
||||
2000 42.201937 -28.685743 7.4624285 1.0304709 1.0027701
|
||||
2100 41.509082 -27.909225 6.8666951 1.0304709 1.0083102
|
||||
2200 40.794911 -27.085519 5.2599455 1.0415512 1.0027701
|
||||
2300 38.74971 -25.146012 4.2936194 1.0360111 1.0083102
|
||||
2400 38.418073 -24.593601 3.1418121 1.0470914 1.0027701
|
||||
2500 36.932581 -23.407617 1.9397617 1.0304709 1.0027701
|
||||
2600 35.979152 -23.066707 2.1676871 1.0415512 1.0027701
|
||||
2700 35.848339 -22.556586 2.079815 1.0526316 1.0027701
|
||||
2800 35.796197 -22.092919 2.6843042 1.0470914 1.0027701
|
||||
2900 35.752758 -21.6603 2.4924275 1.0360111 1.0083102
|
||||
3000 36.548479 -21.940002 2.8478206 1.0304709 1.0027701
|
||||
3100 36.74473 -22.072441 3.7028736 1.0193906 1.0027701
|
||||
3200 36.633543 -22.568923 3.7319143 1.0249307 1.0083102
|
||||
3300 37.175051 -23.069268 3.5045201 1.0193906 1.0027701
|
||||
3400 36.942892 -23.480254 3.1212991 1.0193906 1.0027701
|
||||
3500 37.813564 -24.659011 3.6045332 1.0138504 1.0027701
|
||||
3600 37.856787 -24.954353 4.3062815 1.0249307 1.0027701
|
||||
3700 38.543481 -25.054481 4.7177629 1.0304709 1.0027701
|
||||
3800 39.011196 -25.760455 4.9664492 1.0304709 1.0027701
|
||||
3900 38.784228 -25.618896 4.944851 1.0304709 1.0027701
|
||||
4000 39.348833 -26.615389 4.8191233 1.0304709 1.0027701
|
||||
4100 39.242191 -26.754066 4.7960336 1.0249307 1.0027701
|
||||
4200 38.989902 -26.741978 3.7980048 1.0415512 1.0027701
|
||||
4300 38.726515 -25.916493 3.7176038 1.0304709 1.0027701
|
||||
4400 38.720441 -25.549542 3.3956415 1.0470914 1.0027701
|
||||
4500 38.22257 -25.122141 4.5771547 1.0304709 1.0083102
|
||||
4600 38.217511 -25.390842 4.4896706 1.0360111 1.0027701
|
||||
4700 39.121636 -26.227786 4.9811267 1.0415512 1.0083102
|
||||
4800 39.306166 -26.700977 4.9963051 1.0249307 1.0027701
|
||||
4900 38.909059 -25.799524 6.1957543 1.0692521 1.0027701
|
||||
5000 38.778196 -26.491002 5.6393984 1.0526316 1.0027701
|
||||
5100 38.587868 -27.253335 5.5460314 1.0415512 1.0027701
|
||||
5200 38.686438 -27.40612 5.5186442 1.0249307 1.0027701
|
||||
5300 37.986414 -26.049806 5.3696903 1.0304709 1.0027701
|
||||
5400 37.111804 -26.019738 4.2114526 1.0415512 1.0083102
|
||||
5500 36.62295 -25.592884 5.1349 1.0415512 1.0027701
|
||||
5600 36.087987 -25.398454 4.4963434 1.0249307 1.0083102
|
||||
5700 34.435409 -24.548062 3.5310124 1.0249307 1.0027701
|
||||
5800 33.18681 -22.76355 3.2061242 1.0470914 1.0027701
|
||||
5900 32.57428 -21.832024 3.2865828 1.0193906 1.0027701
|
||||
6000 30.557555 -20.714816 4.2280358 1.0304709 1.0083102
|
||||
6100 31.893092 -21.235479 4.5931729 1.0304709 1.0027701
|
||||
6200 31.577761 -21.222778 4.1847871 1.0415512 1.0027701
|
||||
6300 32.003743 -20.825156 5.6968257 1.0526316 1.0027701
|
||||
6400 32.073012 -20.877815 7.3062956 1.0360111 1.0027701
|
||||
6500 31.588306 -21.556202 5.7846536 1.0138504 1.0027701
|
||||
6600 32.453985 -21.478064 4.8089249 1.0083102 1.0027701
|
||||
6700 31.269576 -21.24005 4.0540095 1.0193906 1.0027701
|
||||
6800 31.548438 -21.335039 3.767158 1.0138504 1.0027701
|
||||
6900 31.249216 -20.689547 4.5435057 1.0083102 1.0027701
|
||||
7000 31.72893 -20.373971 6.0204212 1.0249307 1.0027701
|
||||
7100 30.888569 -19.028984 5.2458824 1.0027701 1.0027701
|
||||
7200 30.747229 -19.579694 3.2582453 1.0138504 1.0083102
|
||||
7300 28.339584 -19.225504 3.1235472 1.0193906 1.0027701
|
||||
7400 26.754307 -18.557545 1.3860606 1.0193906 1.0083102
|
||||
7500 26.559389 -17.395026 1.7206081 1.0138504 1.0083102
|
||||
7600 26.227728 -16.755138 2.1148459 1.0193906 1.0027701
|
||||
7700 26.361463 -15.711397 2.5458994 1.0138504 1.0027701
|
||||
7800 26.081484 -16.032712 0.70050048 1.0138504 1.0027701
|
||||
7900 24.660082 -15.079215 1.1999533 1.0138504 1.0027701
|
||||
8000 24.448184 -14.668849 0.63886653 1.0138504 1.0083102
|
||||
8100 24.198589 -15.157555 0.12256041 1.0027701 1.0027701
|
||||
8200 24.764129 -14.876966 0.97060609 1.0249307 1.0083102
|
||||
8300 25.33268 -14.891698 1.6089548 1.0083102 1.0027701
|
||||
8400 24.992342 -14.652659 1.3317376 1.0138504 1.0027701
|
||||
8500 25.115045 -14.683247 0.98361969 1.0138504 1.0027701
|
||||
8600 24.954894 -14.451543 1.2228755 1.0083102 1.0027701
|
||||
8700 24.51303 -14.159235 0.75345783 1.0249307 1.0083102
|
||||
8800 22.697326 -13.254743 1.2913804 1.0138504 1.0027701
|
||||
8900 22.868775 -13.677092 -0.048154854 1.0083102 1.0027701
|
||||
9000 25.269332 -13.649225 1.0337367 1.0083102 1.0083102
|
||||
9100 24.184813 -12.826606 1.1160895 1.0360111 1.0027701
|
||||
9200 23.664589 -13.449013 0.031451624 1.0193906 1.0083102
|
||||
9300 23.944566 -13.401803 0.20095909 1.0193906 1.0027701
|
||||
9400 24.146696 -12.879011 0.89518549 1.0249307 1.0027701
|
||||
9500 25.383214 -13.411768 0.95798595 1.0304709 1.0027701
|
||||
9600 25.248933 -13.838658 0.45253554 1.0304709 1.0027701
|
||||
9700 24.38613 -13.123006 1.5446061 1.0138504 1.0027701
|
||||
9800 25.743921 -13.610838 1.2556191 1.0083102 1.0027701
|
||||
9900 26.468479 -13.72971 2.3998562 1.0249307 1.0027701
|
||||
10000 26.338099 -14.82183 1.5233934 1.0193906 1.0027701
|
||||
Loop time of 0.372607 on 2 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 2318795.909 tau/day, 26837.916 timesteps/s, 9.688 Matom-step/s
|
||||
96.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.13582 | 0.14029 | 0.14475 | 1.2 | 37.65
|
||||
Bond | 0.035027 | 0.035038 | 0.035049 | 0.0 | 9.40
|
||||
Neigh | 0.085828 | 0.08675 | 0.087673 | 0.3 | 23.28
|
||||
Comm | 0.05562 | 0.05851 | 0.061399 | 1.2 | 15.70
|
||||
Output | 0.0010102 | 0.0011746 | 0.0013391 | 0.5 | 0.32
|
||||
Modify | 0.029008 | 0.02926 | 0.029512 | 0.1 | 7.85
|
||||
Other | | 0.02159 | | | 5.79
|
||||
|
||||
Nlocal: 180.5 ave 181 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 166.5 ave 170 max 163 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 1628.5 ave 1652 max 1605 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 3257
|
||||
Ave neighs/atom = 9.0221607
|
||||
Ave special neighs/atom = 5.6177285
|
||||
Neighbor list builds = 1208
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
255
examples/balance/log.3Nov23.balance.bond.fast.g++.4
Normal file
255
examples/balance/log.3Nov23.balance.bond.fast.g++.4
Normal file
@ -0,0 +1,255 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
# need to preserve 1-3, 1-4 pairwise interactions during hard collisions
|
||||
|
||||
special_bonds lj/coul 0 1 1
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 1 1
|
||||
special bond factors coul: 0 1 1
|
||||
0 = max # of 1-2 neighbors
|
||||
1 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Generated 0 of 0 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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 1 1
|
||||
special bond factors coul: 0 1 1
|
||||
6 = max # of 1-2 neighbors
|
||||
6 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
comm_modify cutoff 10.0 # because bonds stretch a long ways
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
timestep 0.001
|
||||
|
||||
run 10000
|
||||
Generated 0 of 0 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 = 2.8
|
||||
ghost atom cutoff = 10
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.123 | 5.142 | 5.176 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316
|
||||
100 25.57187 -2.2902218 2.9990153 1.0526316 1.0193906
|
||||
200 25.532511 -2.5273097 2.8286231 1.0526316 1.0083102
|
||||
300 25.860246 -3.0674998 2.6725358 1.0415512 1.0083102
|
||||
400 26.628011 -4.394738 2.6618897 1.0526316 1.0083102
|
||||
500 27.627309 -6.2305012 2.6564278 1.0415512 1.0083102
|
||||
600 28.881803 -8.2757766 2.8249236 1.0526316 1.0083102
|
||||
700 29.941402 -9.9816088 2.9828232 1.0526316 1.0083102
|
||||
800 31.118457 -12.199787 3.2044549 1.0304709 1.0083102
|
||||
900 32.393498 -14.204491 2.9496587 1.0747922 1.0193906
|
||||
1000 33.392657 -15.747519 3.1613807 1.0637119 1.0193906
|
||||
1100 34.671769 -17.728904 3.019138 1.0526316 1.0193906
|
||||
1200 35.632627 -19.846347 3.1061176 1.0637119 1.0193906
|
||||
1300 36.77272 -21.156179 3.2353009 1.0415512 1.0193906
|
||||
1400 38.241608 -22.744765 4.1163075 1.0637119 1.0083102
|
||||
1500 40.072478 -25.139827 5.3032535 1.0415512 1.0193906
|
||||
1600 40.665382 -25.901697 5.4330761 1.0858726 1.0083102
|
||||
1700 40.957034 -26.28667 7.1881521 1.1080332 1.0083102
|
||||
1800 41.536831 -27.393841 6.6814405 1.0969529 1.0193906
|
||||
1900 41.952676 -28.123051 7.4683871 1.0858726 1.0193906
|
||||
2000 42.201937 -28.685743 7.4624284 1.0747922 1.0083102
|
||||
2100 41.509082 -27.909225 6.8666955 1.0969529 1.0083102
|
||||
2200 40.794912 -27.085519 5.259945 1.0415512 1.0083102
|
||||
2300 38.749709 -25.14601 4.2936222 1.0526316 1.0083102
|
||||
2400 38.418065 -24.593596 3.1418049 1.1191136 1.0083102
|
||||
2500 36.932588 -23.407613 1.9397982 1.0637119 1.0083102
|
||||
2600 35.979181 -23.066748 2.1678902 1.0637119 1.0193906
|
||||
2700 35.84858 -22.55645 2.0798013 1.0858726 1.0193906
|
||||
2800 35.795795 -22.092149 2.6849882 1.0637119 1.0193906
|
||||
2900 35.754958 -21.662138 2.4892921 1.0526316 1.0083102
|
||||
3000 36.548644 -21.943203 2.8497192 1.0747922 1.0083102
|
||||
3100 36.755531 -22.081384 3.6960187 1.0858726 1.0193906
|
||||
3200 36.606921 -22.538438 3.7047874 1.0415512 1.0193906
|
||||
3300 37.185396 -23.077004 3.4202006 1.0858726 1.0083102
|
||||
3400 37.136687 -23.617745 2.9763794 1.0858726 1.0083102
|
||||
3500 37.908279 -24.364631 3.5155218 1.0304709 1.0083102
|
||||
3600 38.459203 -25.01024 4.3313693 1.0747922 1.0083102
|
||||
3700 39.108683 -25.636756 4.4707992 1.0415512 1.0083102
|
||||
3800 38.67059 -25.126486 5.3753987 1.0747922 1.0083102
|
||||
3900 38.395639 -25.140269 5.1661495 1.0858726 1.0193906
|
||||
4000 38.552057 -24.871721 5.0206769 1.0747922 1.0083102
|
||||
4100 39.065683 -25.344035 4.4042913 1.0858726 1.0083102
|
||||
4200 37.714294 -24.728278 5.1978439 1.0304709 1.0083102
|
||||
4300 38.785555 -25.380643 3.7033369 1.0304709 1.0193906
|
||||
4400 38.341445 -25.13442 3.4298833 1.1191136 1.0193906
|
||||
4500 37.720522 -24.702087 3.4450752 1.0637119 1.0083102
|
||||
4600 37.509806 -24.477444 3.6155741 1.0858726 1.0083102
|
||||
4700 37.319957 -23.722654 4.7111338 1.0526316 1.0193906
|
||||
4800 38.233154 -24.653472 4.25263 1.0637119 1.0083102
|
||||
4900 37.309164 -24.21353 4.8513758 1.0637119 1.0193906
|
||||
5000 37.559292 -24.720651 5.409312 1.0415512 1.0193906
|
||||
5100 37.449783 -25.21538 6.0099692 1.0747922 1.0083102
|
||||
5200 38.187982 -25.16709 6.1425844 1.0415512 1.0083102
|
||||
5300 36.91668 -24.616017 4.7873357 1.0304709 1.0083102
|
||||
5400 35.103465 -23.85158 5.1950262 1.0304709 1.0193906
|
||||
5500 35.299351 -23.946174 4.8038223 1.0526316 1.0083102
|
||||
5600 35.713482 -24.962908 3.5111314 1.0193906 1.0193906
|
||||
5700 33.740794 -23.77699 4.5783011 1.0304709 1.0193906
|
||||
5800 33.791635 -23.536627 3.1317306 1.0415512 1.0193906
|
||||
5900 34.039769 -23.068008 4.0189755 1.0415512 1.0083102
|
||||
6000 32.809103 -22.085195 4.0827943 1.0637119 1.0193906
|
||||
6100 32.522642 -21.979287 4.1437901 1.0637119 1.0083102
|
||||
6200 32.347924 -21.661359 4.1436759 1.0526316 1.0193906
|
||||
6300 32.099974 -21.114688 5.5745084 1.0193906 1.0193906
|
||||
6400 33.767704 -23.489786 4.1038662 1.0526316 1.0193906
|
||||
6500 32.283906 -22.076822 7.2664805 1.0526316 1.0083102
|
||||
6600 33.25146 -23.191973 6.01093 1.0526316 1.0083102
|
||||
6700 31.7665 -22.1476 6.4256074 1.0747922 1.0193906
|
||||
6800 30.775727 -21.513059 5.1709188 1.0304709 1.0083102
|
||||
6900 30.964501 -21.153634 5.1077701 1.0193906 1.0193906
|
||||
7000 31.292268 -20.800916 3.6047789 1.0193906 1.0193906
|
||||
7100 31.460811 -20.280043 3.2369395 1.0193906 1.0083102
|
||||
7200 30.871387 -19.340893 2.9615798 1.0193906 1.0083102
|
||||
7300 28.983475 -18.709174 3.1686601 1.0304709 1.0083102
|
||||
7400 28.032829 -18.200801 1.8738157 1.0304709 1.0193906
|
||||
7500 28.088176 -17.117863 3.5604961 1.0304709 1.0083102
|
||||
7600 27.456327 -17.011025 1.7822114 1.0526316 1.0304709
|
||||
7700 26.483887 -16.024179 1.258431 1.0415512 1.0193906
|
||||
7800 26.023393 -15.532176 1.3663841 1.0304709 1.0083102
|
||||
7900 26.154386 -14.738286 1.5214339 1.0415512 1.0193906
|
||||
8000 25.755121 -14.487715 1.0185064 1.0415512 1.0304709
|
||||
8100 25.468927 -14.273205 1.3553057 1.0526316 1.0304709
|
||||
8200 25.74216 -14.606852 0.13693979 1.0193906 1.0083102
|
||||
8300 24.457219 -14.529941 -0.0032579349 1.0304709 1.0193906
|
||||
8400 24.054076 -13.704387 0.80714443 1.0193906 1.0193906
|
||||
8500 23.742098 -13.699968 0.41096573 1.0304709 1.0193906
|
||||
8600 24.060806 -13.289555 0.22489663 1.0193906 1.0083102
|
||||
8700 23.831533 -13.025052 -0.090244538 1.0304709 1.0193906
|
||||
8800 23.823082 -13.407662 -0.28029605 1.0304709 1.0083102
|
||||
8900 23.982182 -12.862338 0.50556065 1.0193906 1.0193906
|
||||
9000 24.876045 -13.400416 1.1475671 1.0415512 1.0193906
|
||||
9100 25.018155 -13.625286 0.74749825 1.0304709 1.0083102
|
||||
9200 25.671195 -13.850993 0.88340554 1.0526316 1.0083102
|
||||
9300 26.076502 -13.935292 1.2705214 1.0526316 1.0083102
|
||||
9400 25.847786 -13.626034 1.5676611 1.0415512 1.0193906
|
||||
9500 25.963986 -14.23672 1.4791684 1.0304709 1.0083102
|
||||
9600 26.58066 -14.74703 1.3431841 1.0526316 1.0083102
|
||||
9700 27.401448 -14.568412 2.4488742 1.0747922 1.0083102
|
||||
9800 27.927894 -15.254362 2.8516414 1.0415512 1.0083102
|
||||
9900 28.204891 -15.219892 3.0631109 1.0415512 1.0083102
|
||||
10000 27.30902 -14.939134 2.8235246 1.0304709 1.0083102
|
||||
Loop time of 0.317224 on 4 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 2723630.892 tau/day, 31523.506 timesteps/s, 11.380 Matom-step/s
|
||||
89.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.066318 | 0.073612 | 0.081352 | 2.6 | 23.21
|
||||
Bond | 0.01886 | 0.020483 | 0.022893 | 1.1 | 6.46
|
||||
Neigh | 0.051128 | 0.052747 | 0.054345 | 0.5 | 16.63
|
||||
Comm | 0.093881 | 0.11329 | 0.13156 | 4.2 | 35.71
|
||||
Output | 0.0011573 | 0.0013205 | 0.0016444 | 0.5 | 0.42
|
||||
Modify | 0.025957 | 0.026647 | 0.027249 | 0.3 | 8.40
|
||||
Other | | 0.02913 | | | 9.18
|
||||
|
||||
Nlocal: 90.25 ave 91 max 89 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 260.75 ave 265 max 256 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Neighs: 889.5 ave 1035 max 794 min
|
||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 3558
|
||||
Ave neighs/atom = 9.8559557
|
||||
Ave special neighs/atom = 5.6177285
|
||||
Neighbor list builds = 1192
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
550
examples/balance/log.3Nov23.balance.bond.slow.g++.2
Normal file
550
examples/balance/log.3Nov23.balance.bond.slow.g++.2
Normal file
@ -0,0 +1,550 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
|
||||
# careful not to slam into wall too hard
|
||||
|
||||
variable v index 0.3
|
||||
variable w index 0.08
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 0.3 $w 0 sum yes
|
||||
velocity all set 0.3 0.08 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Generated 0 of 0 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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
6 = max # of 1-2 neighbors
|
||||
30 = max # of 1-3 neighbors
|
||||
180 = max # of 1-4 neighbors
|
||||
36 = max # of special neighbors
|
||||
special bonds CPU = 0.002 seconds
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
timestep 0.001
|
||||
|
||||
run 40000
|
||||
Generated 0 of 0 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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.08 | 7.108 | 7.137 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 0.57437856 0 0.26099453 2 1.0193906
|
||||
100 0.36302846 0 0.17339851 1.0027701 1.0027701
|
||||
200 0.19645077 0 0.087800915 1.0027701 1.0027701
|
||||
300 0.32061117 0 0.11295723 1.0027701 1.0027701
|
||||
400 0.32854136 0 0.11325585 1.0027701 1.0027701
|
||||
500 0.29754179 0 0.10150632 1.0083102 1.0027701
|
||||
600 0.37384867 0 0.11949784 1.0027701 1.0027701
|
||||
700 0.33202319 0 0.092871339 1.0027701 1.0083102
|
||||
800 0.28340637 0 0.065861565 1.0027701 1.0027701
|
||||
900 0.36250157 0 0.085896287 1.0083102 1.0027701
|
||||
1000 0.35402718 0 0.07519914 1.0027701 1.0083102
|
||||
1100 0.31576357 0 0.050253636 1.0083102 1.0027701
|
||||
1200 0.35727572 0 0.05153538 1.0027701 1.0027701
|
||||
1300 0.34322607 0 0.036115722 1.0027701 1.0027701
|
||||
1400 0.34007557 0 0.025378602 1.0027701 1.0083102
|
||||
1500 0.39242551 0 0.033002212 1.0027701 1.0027701
|
||||
1600 0.35679049 0 0.010101576 1.0027701 1.0027701
|
||||
1700 0.31293001 0 -0.013791036 1.0027701 1.0027701
|
||||
1800 0.34767962 0 -0.0065490806 1.0027701 1.0027701
|
||||
1900 0.34721592 0 -0.010055082 1.0027701 1.0083102
|
||||
2000 0.34074949 0 -0.020822697 1.0027701 1.0027701
|
||||
2100 0.37195615 0 -0.024943134 1.0027701 1.0027701
|
||||
2200 0.35367164 0 -0.047369336 1.0027701 1.0027701
|
||||
2300 0.32088735 0 -0.069724381 1.0027701 1.0027701
|
||||
2400 0.34291945 0 -0.065470223 1.0027701 1.0027701
|
||||
2500 0.35204641 0 -0.062631879 1.0027701 1.0027701
|
||||
2600 0.32762755 0 -0.075128824 1.0027701 1.0083102
|
||||
2700 0.32042617 0 -0.086259498 1.0083102 1.0027701
|
||||
2800 0.32747171 0 -0.094775765 1.0027701 1.0027701
|
||||
2900 0.33544664 0 -0.10376048 1.0027701 1.0027701
|
||||
3000 0.34015845 0 -0.1112134 1.0083102 1.0027701
|
||||
3100 0.34425802 0 -0.11413914 1.0027701 1.0083102
|
||||
3200 0.34158654 0 -0.1164643 1.0027701 1.0027701
|
||||
3300 0.32525955 0 -0.12206636 1.0027701 1.0083102
|
||||
3400 0.32183965 0 -0.12186353 1.0083102 1.0027701
|
||||
3500 0.3323435 0 -0.11597815 1.0027701 1.0027701
|
||||
3600 0.34124638 0 -0.11177335 1.0083102 1.0083102
|
||||
3700 0.3404339 0 -0.11235575 1.0027701 1.0027701
|
||||
3800 0.32736123 0 -0.11610108 1.0027701 1.0027701
|
||||
3900 0.32897993 0 -0.11138151 1.0027701 1.0027701
|
||||
4000 0.35111095 0 -0.096171644 1.0083102 1.0027701
|
||||
4100 0.34682622 0 -0.087507472 1.0027701 1.0027701
|
||||
4200 0.3307829 0 -0.079759555 1.0027701 1.0027701
|
||||
4300 0.35057085 0 -0.055194355 1.0027701 1.0027701
|
||||
4400 0.36389071 0 -0.02963313 1.0027701 1.0083102
|
||||
4500 0.35694456 0 -0.013842583 1.0027701 1.0027701
|
||||
4600 0.3472078 0 -0.0048118723 1.0083102 1.0027701
|
||||
4700 0.31734514 0 -0.0032417081 1.0027701 1.0027701
|
||||
4800 0.32419237 0 0.01409306 1.0027701 1.0027701
|
||||
4900 0.36939799 0 0.045351789 1.0027701 1.0083102
|
||||
5000 0.36998276 0 0.056830437 1.0027701 1.0027701
|
||||
5100 0.33969031 0 0.051833536 1.0027701 1.0027701
|
||||
5200 0.33910288 0 0.055544085 1.0027701 1.0027701
|
||||
5300 0.34641009 0 0.0651487 1.0027701 1.0027701
|
||||
5400 0.34469325 0 0.074538093 1.0027701 1.0027701
|
||||
5500 0.34582041 0 0.084940845 1.0027701 1.0027701
|
||||
5600 0.33471774 0 0.090102411 1.0027701 1.0083102
|
||||
5700 0.32667873 0 0.09528948 1.0083102 1.0027701
|
||||
5800 0.33762496 0 0.10545364 1.0027701 1.0027701
|
||||
5900 0.33285742 0 0.10816506 1.0027701 1.0027701
|
||||
6000 0.31920877 0 0.10547467 1.0027701 1.0027701
|
||||
6100 0.31933081 0 0.10610684 1.0027701 1.0027701
|
||||
6200 0.3152523 0 0.10651599 1.0083102 1.0083102
|
||||
6300 0.32548074 0 0.11405234 1.0027701 1.0027701
|
||||
6400 0.33851595 0 0.12389967 1.0027701 1.0027701
|
||||
6500 0.32957825 0 0.12493331 1.0027701 1.0027701
|
||||
6600 0.32319786 0 0.12404318 1.0027701 1.0027701
|
||||
6700 0.3223738 0 0.12418108 1.0083102 1.0027701
|
||||
6800 0.32390959 0 0.12576314 1.0027701 1.0027701
|
||||
6900 0.34414413 0 0.1318456 1.0027701 1.0027701
|
||||
7000 0.34508922 0 0.12669741 1.0027701 1.0083102
|
||||
7100 0.31655025 0 0.10869109 1.0027701 1.0027701
|
||||
7200 0.31997193 0 0.10305508 1.0027701 1.0027701
|
||||
7300 0.33199085 0 0.10377052 1.0027701 1.0027701
|
||||
7400 0.32146221 0 0.097589803 1.0027701 1.0027701
|
||||
7500 0.33416843 0 0.096202638 1.0027701 1.0027701
|
||||
7600 0.35297124 0 0.092441999 1.0027701 1.0027701
|
||||
7700 0.34494663 0 0.075206332 1.0027701 1.0027701
|
||||
7800 0.34010702 0 0.056336074 1.0083102 1.0027701
|
||||
7900 0.343424 0 0.040946914 1.0027701 1.0027701
|
||||
8000 0.33772245 0 0.025817271 1.0027701 1.0027701
|
||||
8100 0.34463909 0 0.017237548 1.0083102 1.0083102
|
||||
8200 0.36052034 0 0.010393623 1.0027701 1.0027701
|
||||
8300 0.36083091 0 -0.0053933186 1.0027701 1.0027701
|
||||
8400 0.35378067 0 -0.02600248 1.0027701 1.0027701
|
||||
8500 0.35133887 0 -0.044211483 1.0027701 1.0027701
|
||||
8600 0.34559937 0 -0.060861345 1.0027701 1.0027701
|
||||
8700 0.33724119 0 -0.075776058 1.0027701 1.0027701
|
||||
8800 0.33337192 0 -0.087098937 1.0027701 1.0027701
|
||||
8900 0.33533081 0 -0.094631485 1.0027701 1.0083102
|
||||
9000 0.34994303 0 -0.096758052 1.0083102 1.0083102
|
||||
9100 0.34448227 0 -0.10330192 1.0083102 1.0083102
|
||||
9200 0.32675792 0 -0.11000278 1.0083102 1.0083102
|
||||
9300 0.33814013 0 -0.10358181 1.0027701 1.0027701
|
||||
9400 0.34457419 0 -0.096896951 1.0027701 1.0027701
|
||||
9500 0.33834959 0 -0.09547729 1.0027701 1.0027701
|
||||
9600 0.33204582 0 -0.097694622 1.0027701 1.0027701
|
||||
9700 0.31152805 0 -0.10637377 1.0083102 1.0027701
|
||||
9800 0.31637311 0 -0.1053323 1.0027701 1.0027701
|
||||
9900 0.33416162 0 -0.097857158 1.0027701 1.0083102
|
||||
10000 0.33731767 0 -0.094656227 1.0027701 1.0027701
|
||||
10100 0.34565093 0 -0.090199556 1.0083102 1.0083102
|
||||
10200 0.34549074 0 -0.088914471 1.0083102 1.0027701
|
||||
10300 0.33545625 0 -0.09066219 1.0027701 1.0083102
|
||||
10400 0.33649703 0 -0.086437886 1.0027701 1.0027701
|
||||
10500 0.34549848 0 -0.0767365 1.0027701 1.0027701
|
||||
10600 0.34222917 0 -0.069368792 1.0027701 1.0027701
|
||||
10700 0.34262469 0 -0.060550996 1.0027701 1.0027701
|
||||
10800 0.34859129 0 -0.050692625 1.0027701 1.0027701
|
||||
10900 0.34850448 0 -0.043627505 1.0027701 1.0027701
|
||||
11000 0.34887257 0 -0.036859125 1.0027701 1.0083102
|
||||
11100 0.34171718 0 -0.032690742 1.0083102 1.0027701
|
||||
11200 0.329808 0 -0.02793377 1.0027701 1.0027701
|
||||
11300 0.34490203 0 -0.010278222 1.0027701 1.0027701
|
||||
11400 0.36226391 0 0.010141624 1.0027701 1.0083102
|
||||
11500 0.35392138 0 0.021188939 1.0027701 1.0027701
|
||||
11600 0.34378732 0 0.031423313 1.0083102 1.0083102
|
||||
11700 0.33606385 0 0.043944374 1.0083102 1.0027701
|
||||
11800 0.33212482 0 0.058629338 1.0027701 1.0027701
|
||||
11900 0.34547313 0 0.078112959 1.0027701 1.0083102
|
||||
12000 0.34840957 0 0.092356502 1.0083102 1.0027701
|
||||
12100 0.34146853 0 0.10236492 1.0027701 1.0027701
|
||||
12200 0.34591494 0 0.11620659 1.0027701 1.0027701
|
||||
12300 0.33290894 0 0.12437245 1.0027701 1.0027701
|
||||
12400 0.32423652 0 0.13191976 1.0083102 1.0083102
|
||||
12500 0.33031748 0 0.13999363 1.0083102 1.0083102
|
||||
12600 0.31927087 0 0.13776242 1.0083102 1.0027701
|
||||
12700 0.30865965 0 0.13340787 1.0027701 1.0027701
|
||||
12800 0.32542691 0 0.13690449 1.0027701 1.0083102
|
||||
12900 0.32453244 0 0.13376127 1.0027701 1.0027701
|
||||
13000 0.30974678 0 0.12749869 1.0027701 1.0027701
|
||||
13100 0.32402285 0 0.13240572 1.0027701 1.0083102
|
||||
13200 0.32896987 0 0.13257567 1.0083102 1.0027701
|
||||
13300 0.32939197 0 0.12690791 1.0027701 1.0027701
|
||||
13400 0.33966453 0 0.12036916 1.0027701 1.0027701
|
||||
13500 0.33012942 0 0.10496127 1.0027701 1.0027701
|
||||
13600 0.32363377 0 0.091763332 1.0083102 1.0083102
|
||||
13700 0.33427955 0 0.087928243 1.0027701 1.0027701
|
||||
13800 0.33457885 0 0.08191828 1.0027701 1.0027701
|
||||
13900 0.33819924 0 0.074487337 1.0027701 1.0027701
|
||||
14000 0.34611002 0 0.066256529 1.0083102 1.0027701
|
||||
14100 0.33224254 0 0.052608223 1.0027701 1.0027701
|
||||
14200 0.33796934 0 0.049677792 1.0027701 1.0027701
|
||||
14300 0.36216731 0 0.055173039 1.0027701 1.0083102
|
||||
14400 0.35140789 0 0.047322221 1.0027701 1.0027701
|
||||
14500 0.34425046 0 0.036527245 1.0027701 1.0083102
|
||||
14600 0.3604575 0 0.0294772 1.0083102 1.0083102
|
||||
14700 0.3433878 0 0.0096774422 1.0083102 1.0083102
|
||||
14800 0.3287069 0 -0.0079768782 1.0027701 1.0027701
|
||||
14900 0.34978607 0 -0.01178453 1.0027701 1.0027701
|
||||
15000 0.34749548 0 -0.023685074 1.0027701 1.0027701
|
||||
15100 0.33474304 0 -0.040569945 1.0027701 1.0027701
|
||||
15200 0.35036594 0 -0.048341599 1.0027701 1.0027701
|
||||
15300 0.35686042 0 -0.058664905 1.0027701 1.0027701
|
||||
15400 0.34041567 0 -0.074858327 1.0027701 1.0027701
|
||||
15500 0.33397773 0 -0.083782088 1.0027701 1.0027701
|
||||
15600 0.3420119 0 -0.084635487 1.0083102 1.0027701
|
||||
15700 0.345487 0 -0.088137628 1.0027701 1.0027701
|
||||
15800 0.33494392 0 -0.10083064 1.0027701 1.0027701
|
||||
15900 0.32675175 0 -0.11620387 1.0027701 1.0027701
|
||||
16000 0.33011636 0 -0.12713401 1.0027701 1.0027701
|
||||
16100 0.32443118 0 -0.13685913 1.0027701 1.0027701
|
||||
16200 0.31608392 0 -0.14164152 1.0027701 1.0083102
|
||||
16300 0.33293965 0 -0.13335387 1.0027701 1.0027701
|
||||
16400 0.34462807 0 -0.12471686 1.0027701 1.0027701
|
||||
16500 0.33528082 0 -0.12211554 1.0027701 1.0027701
|
||||
16600 0.34250121 0 -0.11228169 1.0027701 1.0027701
|
||||
16700 0.35342336 0 -0.099226948 1.0027701 1.0027701
|
||||
16800 0.33730938 0 -0.093581966 1.0027701 1.0027701
|
||||
16900 0.3275761 0 -0.085163356 1.0027701 1.0027701
|
||||
17000 0.33624873 0 -0.070896594 1.0083102 1.0027701
|
||||
17100 0.34339177 0 -0.057731935 1.0027701 1.0027701
|
||||
17200 0.34874414 0 -0.046575228 1.0027701 1.0027701
|
||||
17300 0.33950911 0 -0.041862179 1.0027701 1.0027701
|
||||
17400 0.33100286 0 -0.036618199 1.0027701 1.0027701
|
||||
17500 0.34238095 0 -0.021681436 1.0027701 1.0027701
|
||||
17600 0.35476614 0 -0.0032568304 1.0027701 1.0027701
|
||||
17700 0.35452053 0 0.011863966 1.0027701 1.0027701
|
||||
17800 0.35423934 0 0.024753043 1.0083102 1.0027701
|
||||
17900 0.35001044 0 0.031647802 1.0083102 1.0083102
|
||||
18000 0.32867773 0 0.030261102 1.0027701 1.0027701
|
||||
18100 0.32730114 0 0.037627319 1.0027701 1.0027701
|
||||
18200 0.35786038 0 0.057653258 1.0027701 1.0027701
|
||||
18300 0.35598175 0 0.065533711 1.0027701 1.0027701
|
||||
18400 0.33913202 0 0.066186406 1.0027701 1.0027701
|
||||
18500 0.34449656 0 0.074575322 1.0027701 1.0027701
|
||||
18600 0.34792041 0 0.083818651 1.0027701 1.0027701
|
||||
18700 0.33910599 0 0.089751723 1.0027701 1.0027701
|
||||
18800 0.33627789 0 0.097491916 1.0027701 1.0083102
|
||||
18900 0.32937699 0 0.10350872 1.0083102 1.0027701
|
||||
19000 0.30908702 0 0.10610099 1.0027701 1.0027701
|
||||
19100 0.31033435 0 0.1168178 1.0027701 1.0027701
|
||||
19200 0.32011336 0 0.12898885 1.0027701 1.0027701
|
||||
19300 0.31851339 0 0.13398981 1.0027701 1.0027701
|
||||
19400 0.33289985 0 0.1401039 1.0027701 1.0027701
|
||||
19500 0.3387096 0 0.13971063 1.0027701 1.0027701
|
||||
19600 0.31475734 0 0.12963499 1.0027701 1.0083102
|
||||
19700 0.31971554 0 0.13189606 1.0083102 1.0083102
|
||||
19800 0.33096999 0 0.13636987 1.0083102 1.0027701
|
||||
19900 0.31601688 0 0.12889803 1.0027701 1.0027701
|
||||
20000 0.32916469 0 0.12683491 1.0027701 1.0027701
|
||||
20100 0.34355734 0 0.12251501 1.0027701 1.0027701
|
||||
20200 0.33029721 0 0.10833335 1.0083102 1.0027701
|
||||
20300 0.34079176 0 0.10305862 1.0027701 1.0027701
|
||||
20400 0.35196716 0 0.098386494 1.0027701 1.0027701
|
||||
20500 0.32687648 0 0.081202778 1.0083102 1.0027701
|
||||
20600 0.33371658 0 0.074287923 1.0027701 1.0083102
|
||||
20700 0.36625228 0 0.073768436 1.0083102 1.0027701
|
||||
20800 0.35824217 0 0.054876358 1.0027701 1.0027701
|
||||
20900 0.34861601 0 0.031603534 1.0027701 1.0027701
|
||||
21000 0.35396698 0 0.013464537 1.0027701 1.0027701
|
||||
21100 0.33592449 0 -0.0096173026 1.0027701 1.0027701
|
||||
21200 0.327063 0 -0.025970252 1.0027701 1.0027701
|
||||
21300 0.34418745 0 -0.030446162 1.0027701 1.0027701
|
||||
21400 0.34181459 0 -0.039942616 1.0027701 1.0027701
|
||||
21500 0.3315724 0 -0.05089285 1.0027701 1.0027701
|
||||
21600 0.35674681 0 -0.047926263 1.0083102 1.0083102
|
||||
21700 0.37320044 0 -0.047190592 1.0027701 1.0027701
|
||||
21800 0.34626293 0 -0.063211549 1.0083102 1.0027701
|
||||
21900 0.32941853 0 -0.078034339 1.0083102 1.0027701
|
||||
22000 0.34102577 0 -0.083179211 1.0027701 1.0027701
|
||||
22100 0.33614888 0 -0.091647522 1.0083102 1.0083102
|
||||
22200 0.3339762 0 -0.09744915 1.0083102 1.0027701
|
||||
22300 0.33867021 0 -0.10026932 1.0027701 1.0027701
|
||||
22400 0.31974078 0 -0.10896583 1.0027701 1.0027701
|
||||
22500 0.3261442 0 -0.10644809 1.0027701 1.0027701
|
||||
22600 0.35128159 0 -0.097711062 1.0027701 1.0027701
|
||||
22700 0.33133845 0 -0.10656571 1.0027701 1.0027701
|
||||
22800 0.31730555 0 -0.11420891 1.0027701 1.0027701
|
||||
22900 0.34720941 0 -0.10586647 1.0083102 1.0027701
|
||||
23000 0.34418922 0 -0.10745826 1.0027701 1.0027701
|
||||
23100 0.32342851 0 -0.11384766 1.0027701 1.0027701
|
||||
23200 0.3408144 0 -0.10631064 1.0027701 1.0027701
|
||||
23300 0.33006722 0 -0.1070084 1.0027701 1.0027701
|
||||
23400 0.31578528 0 -0.10711608 1.0027701 1.0027701
|
||||
23500 0.34908788 0 -0.088441889 1.0027701 1.0027701
|
||||
23600 0.35801835 0 -0.075953983 1.0027701 1.0027701
|
||||
23700 0.33573037 0 -0.072357745 1.0027701 1.0083102
|
||||
23800 0.34435835 0 -0.055470682 1.0083102 1.0027701
|
||||
23900 0.35307683 0 -0.036076205 1.0027701 1.0027701
|
||||
24000 0.35184599 0 -0.020939815 1.0027701 1.0027701
|
||||
24100 0.35687079 0 -0.0063601457 1.0027701 1.0027701
|
||||
24200 0.33612385 0 -0.0014613923 1.0027701 1.0027701
|
||||
24300 0.32234106 0 0.006750452 1.0027701 1.0027701
|
||||
24400 0.34852008 0 0.029170079 1.0027701 1.0027701
|
||||
24500 0.35224811 0 0.043783151 1.0027701 1.0027701
|
||||
24600 0.34160459 0 0.05294313 1.0027701 1.0027701
|
||||
24700 0.35616752 0 0.069291509 1.0027701 1.0027701
|
||||
24800 0.34984726 0 0.076650029 1.0027701 1.0027701
|
||||
24900 0.33337969 0 0.080083735 1.0027701 1.0027701
|
||||
25000 0.34846751 0 0.095559187 1.0027701 1.0027701
|
||||
25100 0.34495541 0 0.10558042 1.0027701 1.0083102
|
||||
25200 0.32630088 0 0.10897783 1.0083102 1.0027701
|
||||
25300 0.33651146 0 0.11888202 1.0027701 1.0027701
|
||||
25400 0.32194445 0 0.11826793 1.0027701 1.0027701
|
||||
25500 0.30295352 0 0.11641357 1.0027701 1.0027701
|
||||
25600 0.33485387 0 0.13204258 1.0027701 1.0027701
|
||||
25700 0.34407287 0 0.13738986 1.0027701 1.0027701
|
||||
25800 0.32421817 0 0.12822703 1.0083102 1.0083102
|
||||
25900 0.32463356 0 0.12403448 1.0027701 1.0027701
|
||||
26000 0.32431468 0 0.12087994 1.0027701 1.0083102
|
||||
26100 0.31886825 0 0.11741621 1.0083102 1.0027701
|
||||
26200 0.32607823 0 0.1180517 1.0083102 1.0027701
|
||||
26300 0.32511255 0 0.11479741 1.0027701 1.0083102
|
||||
26400 0.32336124 0 0.11055002 1.0027701 1.0027701
|
||||
26500 0.33026321 0 0.10934888 1.0027701 1.0027701
|
||||
26600 0.32604491 0 0.10480442 1.0027701 1.0027701
|
||||
26700 0.33764955 0 0.10458959 1.0027701 1.0027701
|
||||
26800 0.35202544 0 0.10295075 1.0027701 1.0027701
|
||||
26900 0.33382028 0 0.088148483 1.0027701 1.0027701
|
||||
27000 0.33252808 0 0.078275659 1.0027701 1.0027701
|
||||
27100 0.35433636 0 0.076729989 1.0083102 1.0027701
|
||||
27200 0.34824881 0 0.065720375 1.0083102 1.0027701
|
||||
27300 0.33525644 0 0.051611147 1.0027701 1.0027701
|
||||
27400 0.34685762 0 0.045597284 1.0027701 1.0027701
|
||||
27500 0.35181712 0 0.037076034 1.0027701 1.0027701
|
||||
27600 0.34541685 0 0.022287411 1.0027701 1.0027701
|
||||
27700 0.34559823 0 0.0056480168 1.0027701 1.0083102
|
||||
27800 0.33646375 0 -0.015571541 1.0027701 1.0027701
|
||||
27900 0.33681932 0 -0.031777883 1.0083102 1.0027701
|
||||
28000 0.35093514 0 -0.041519343 1.0027701 1.0027701
|
||||
28100 0.34345697 0 -0.057623438 1.0027701 1.0027701
|
||||
28200 0.33655073 0 -0.072228985 1.0027701 1.0027701
|
||||
28300 0.34428448 0 -0.080015243 1.0027701 1.0027701
|
||||
28400 0.34089922 0 -0.089955339 1.0027701 1.0027701
|
||||
28500 0.34522966 0 -0.096529413 1.0083102 1.0027701
|
||||
28600 0.34713819 0 -0.10221712 1.0083102 1.0083102
|
||||
28700 0.33692049 0 -0.10868625 1.0027701 1.0027701
|
||||
28800 0.34522852 0 -0.10679446 1.0027701 1.0083102
|
||||
28900 0.33956477 0 -0.1105454 1.0083102 1.0027701
|
||||
29000 0.30989301 0 -0.12332622 1.0083102 1.0083102
|
||||
29100 0.32373738 0 -0.11985261 1.0027701 1.0027701
|
||||
29200 0.35156812 0 -0.10956099 1.0027701 1.0027701
|
||||
29300 0.33938829 0 -0.11259535 1.0027701 1.0027701
|
||||
29400 0.32401178 0 -0.11664978 1.0083102 1.0083102
|
||||
29500 0.32320492 0 -0.11336533 1.0027701 1.0027701
|
||||
29600 0.32928877 0 -0.10404547 1.0027701 1.0027701
|
||||
29700 0.3436911 0 -0.089845529 1.0027701 1.0027701
|
||||
29800 0.34194019 0 -0.081660797 1.0027701 1.0027701
|
||||
29900 0.32909826 0 -0.07807778 1.0027701 1.0083102
|
||||
30000 0.34092826 0 -0.06626489 1.0027701 1.0027701
|
||||
30100 0.34763086 0 -0.055589635 1.0027701 1.0027701
|
||||
30200 0.34479984 0 -0.047402672 1.0083102 1.0083102
|
||||
30300 0.34783224 0 -0.036371931 1.0083102 1.0027701
|
||||
30400 0.34525176 0 -0.027246663 1.0027701 1.0027701
|
||||
30500 0.35266364 0 -0.016275033 1.0027701 1.0027701
|
||||
30600 0.35792479 0 -0.007158119 1.0083102 1.0083102
|
||||
30700 0.33607567 0 -0.0064391529 1.0027701 1.0027701
|
||||
30800 0.34311607 0 0.005382948 1.0083102 1.0027701
|
||||
30900 0.37218574 0 0.025004945 1.0027701 1.0027701
|
||||
31000 0.35196541 0 0.027902483 1.0027701 1.0027701
|
||||
31100 0.33533693 0 0.032349025 1.0083102 1.0083102
|
||||
31200 0.34382193 0 0.046631454 1.0083102 1.0027701
|
||||
31300 0.32886237 0 0.05405956 1.0027701 1.0027701
|
||||
31400 0.32738754 0 0.066295734 1.0027701 1.0027701
|
||||
31500 0.35367575 0 0.087140904 1.0027701 1.0027701
|
||||
31600 0.33756811 0 0.092135887 1.0027701 1.0027701
|
||||
31700 0.31701631 0 0.094576339 1.0027701 1.0027701
|
||||
31800 0.34217612 0 0.11195071 1.0027701 1.0027701
|
||||
31900 0.33725187 0 0.11924087 1.0027701 1.0083102
|
||||
32000 0.30966055 0 0.1199329 1.0027701 1.0027701
|
||||
32100 0.32771084 0 0.13627552 1.0027701 1.0027701
|
||||
32200 0.3400914 0 0.14816015 1.0027701 1.0027701
|
||||
32300 0.32210513 0 0.14569378 1.0027701 1.0027701
|
||||
32400 0.32096229 0 0.14515284 1.0027701 1.0083102
|
||||
32500 0.31781969 0 0.14124479 1.0083102 1.0083102
|
||||
32600 0.3146986 0 0.13616644 1.0083102 1.0083102
|
||||
32700 0.33526021 0 0.13913538 1.0027701 1.0027701
|
||||
32800 0.33561156 0 0.13481353 1.0027701 1.0027701
|
||||
32900 0.31418235 0 0.12161202 1.0027701 1.0027701
|
||||
33000 0.31952054 0 0.11558871 1.0083102 1.0083102
|
||||
33100 0.33437451 0 0.11011602 1.0083102 1.0083102
|
||||
33200 0.33381704 0 0.096535424 1.0027701 1.0027701
|
||||
33300 0.33786259 0 0.08382113 1.0027701 1.0027701
|
||||
33400 0.34590937 0 0.073879824 1.0027701 1.0027701
|
||||
33500 0.33844204 0 0.060854835 1.0083102 1.0083102
|
||||
33600 0.33845544 0 0.052237152 1.0027701 1.0027701
|
||||
33700 0.35419837 0 0.048922784 1.0027701 1.0027701
|
||||
33800 0.3485977 0 0.036886422 1.0027701 1.0083102
|
||||
33900 0.33816081 0 0.021599335 1.0083102 1.0083102
|
||||
34000 0.34241389 0 0.010436074 1.0083102 1.0027701
|
||||
34100 0.33934235 0 -0.002581075 1.0027701 1.0083102
|
||||
34200 0.34579204 0 -0.011373729 1.0027701 1.0027701
|
||||
34300 0.35778336 0 -0.018118327 1.0083102 1.0083102
|
||||
34400 0.35522938 0 -0.030427967 1.0027701 1.0027701
|
||||
34500 0.34820709 0 -0.042562699 1.0027701 1.0027701
|
||||
34600 0.35026547 0 -0.047488326 1.0027701 1.0027701
|
||||
34700 0.35221351 0 -0.050832178 1.0027701 1.0027701
|
||||
34800 0.33043515 0 -0.062718859 1.0027701 1.0027701
|
||||
34900 0.32750488 0 -0.068765033 1.0027701 1.0027701
|
||||
35000 0.35323787 0 -0.067326627 1.0027701 1.0027701
|
||||
35100 0.34732304 0 -0.080326407 1.0083102 1.0027701
|
||||
35200 0.3248439 0 -0.099312427 1.0027701 1.0027701
|
||||
35300 0.32854244 0 -0.10509437 1.0027701 1.0027701
|
||||
35400 0.33511384 0 -0.10605662 1.0027701 1.0027701
|
||||
35500 0.33532722 0 -0.10993967 1.0027701 1.0027701
|
||||
35600 0.33523312 0 -0.11653983 1.0027701 1.0083102
|
||||
35700 0.32405906 0 -0.12564005 1.0083102 1.0083102
|
||||
35800 0.32914902 0 -0.12476137 1.0083102 1.0027701
|
||||
35900 0.34093492 0 -0.11716996 1.0027701 1.0027701
|
||||
36000 0.33557882 0 -0.11216382 1.0027701 1.0027701
|
||||
36100 0.3342841 0 -0.10445781 1.0027701 1.0027701
|
||||
36200 0.33557348 0 -0.0983036 1.0027701 1.0027701
|
||||
36300 0.33052024 0 -0.097594107 1.0027701 1.0027701
|
||||
36400 0.34570912 0 -0.089010349 1.0083102 1.0083102
|
||||
36500 0.35735704 0 -0.078483059 1.0083102 1.0027701
|
||||
36600 0.33199022 0 -0.079452064 1.0083102 1.0083102
|
||||
36700 0.3191692 0 -0.074378584 1.0083102 1.0027701
|
||||
36800 0.34473865 0 -0.052467819 1.0027701 1.0027701
|
||||
36900 0.35012922 0 -0.034841373 1.0027701 1.0027701
|
||||
37000 0.34543508 0 -0.019956141 1.0083102 1.0083102
|
||||
37100 0.36637971 0 0.0034123108 1.0027701 1.0027701
|
||||
37200 0.36008557 0 0.016667331 1.0083102 1.0083102
|
||||
37300 0.34027931 0 0.024177377 1.0083102 1.0027701
|
||||
37400 0.35097853 0 0.041160628 1.0027701 1.0027701
|
||||
37500 0.35024671 0 0.052433671 1.0027701 1.0027701
|
||||
37600 0.33483801 0 0.05655083 1.0027701 1.0027701
|
||||
37700 0.3402098 0 0.067222448 1.0083102 1.0083102
|
||||
37800 0.33859985 0 0.075720813 1.0083102 1.0083102
|
||||
37900 0.32323549 0 0.079678841 1.0083102 1.0027701
|
||||
38000 0.33701532 0 0.092666162 1.0027701 1.0027701
|
||||
38100 0.3424632 0 0.10094611 1.0027701 1.0027701
|
||||
38200 0.32167421 0 0.099350179 1.0027701 1.0083102
|
||||
38300 0.32540911 0 0.10664752 1.0027701 1.0027701
|
||||
38400 0.33574781 0 0.11614552 1.0027701 1.0027701
|
||||
38500 0.33125908 0 0.11940265 1.0027701 1.0027701
|
||||
38600 0.33885801 0 0.12616083 1.0027701 1.0027701
|
||||
38700 0.33813506 0 0.1298943 1.0027701 1.0027701
|
||||
38800 0.31888318 0 0.1260135 1.0027701 1.0027701
|
||||
38900 0.31006429 0 0.12450345 1.0027701 1.0027701
|
||||
39000 0.31407783 0 0.12693078 1.0083102 1.0083102
|
||||
39100 0.33078021 0 0.13111094 1.0027701 1.0083102
|
||||
39200 0.34311375 0 0.12937945 1.0027701 1.0083102
|
||||
39300 0.33594172 0 0.11839992 1.0027701 1.0027701
|
||||
39400 0.32763204 0 0.10898509 1.0083102 1.0083102
|
||||
39500 0.33114946 0 0.10782558 1.0083102 1.0027701
|
||||
39600 0.32905328 0 0.10631627 1.0027701 1.0027701
|
||||
39700 0.32416114 0 0.10142386 1.0083102 1.0027701
|
||||
39800 0.32709132 0 0.096046083 1.0027701 1.0027701
|
||||
39900 0.32910896 0 0.087876394 1.0027701 1.0027701
|
||||
40000 0.33462908 0 0.07810396 1.0027701 1.0027701
|
||||
Loop time of 0.503795 on 2 procs for 40000 steps with 361 atoms
|
||||
|
||||
Performance: 6859934.469 tau/day, 79397.390 timesteps/s, 28.662 Matom-step/s
|
||||
95.1% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.016365 | 0.01652 | 0.016675 | 0.1 | 3.28
|
||||
Bond | 0.15864 | 0.16196 | 0.16529 | 0.8 | 32.15
|
||||
Neigh | 0.05169 | 0.051701 | 0.051711 | 0.0 | 10.26
|
||||
Comm | 0.076385 | 0.091917 | 0.10745 | 5.1 | 18.24
|
||||
Output | 0.0032235 | 0.0038308 | 0.004438 | 1.0 | 0.76
|
||||
Modify | 0.11757 | 0.11844 | 0.1193 | 0.3 | 23.51
|
||||
Other | | 0.05943 | | | 11.80
|
||||
|
||||
Nlocal: 180.5 ave 181 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 53.5 ave 54 max 53 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Ave special neighs/atom = 31.024931
|
||||
Neighbor list builds = 800
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
550
examples/balance/log.3Nov23.balance.bond.slow.g++.4
Normal file
550
examples/balance/log.3Nov23.balance.bond.slow.g++.4
Normal file
@ -0,0 +1,550 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
|
||||
# careful not to slam into wall too hard
|
||||
|
||||
variable v index 0.3
|
||||
variable w index 0.08
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style bond
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box bond/types 1 extra/bond/per/atom 6
|
||||
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 0.3 $w 0 sum yes
|
||||
velocity all set 0.3 0.08 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
bond_style harmonic
|
||||
bond_coeff 1 10.0 1.2
|
||||
|
||||
create_bonds many all all 1 1.0 1.5
|
||||
Generated 0 of 0 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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) command create_bonds, occasional
|
||||
attributes: full, newton on
|
||||
pair build: full/bin
|
||||
stencil: full/bin/2d
|
||||
bin: standard
|
||||
(2) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Added 1014 bonds, new total = 1014
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
6 = max # of 1-2 neighbors
|
||||
30 = max # of 1-3 neighbors
|
||||
180 = max # of 1-4 neighbors
|
||||
36 = max # of special neighbors
|
||||
special bonds CPU = 0.001 seconds
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom (c_1%10)+1
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
timestep 0.001
|
||||
|
||||
run 40000
|
||||
Generated 0 of 0 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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.05 | 7.102 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 0.57437856 0 0.26099453 3.2354571 1.0526316
|
||||
100 0.36302846 0 0.17339851 1.0083102 1.0193906
|
||||
200 0.19645077 0 0.087800915 1.0083102 1.0083102
|
||||
300 0.32061117 0 0.11295723 1.0193906 1.0193906
|
||||
400 0.32854136 0 0.11325585 1.0083102 1.0083102
|
||||
500 0.29754179 0 0.10150632 1.0193906 1.0083102
|
||||
600 0.37384867 0 0.11949784 1.0083102 1.0083102
|
||||
700 0.33202319 0 0.092871339 1.0083102 1.0193906
|
||||
800 0.28340637 0 0.065861565 1.0083102 1.0083102
|
||||
900 0.36250157 0 0.085896287 1.0193906 1.0083102
|
||||
1000 0.35402718 0 0.07519914 1.0083102 1.0193906
|
||||
1100 0.31576357 0 0.050253636 1.0193906 1.0083102
|
||||
1200 0.35727572 0 0.05153538 1.0083102 1.0083102
|
||||
1300 0.34322607 0 0.036115722 1.0083102 1.0083102
|
||||
1400 0.34007557 0 0.025378602 1.0083102 1.0193906
|
||||
1500 0.39242551 0 0.033002212 1.0083102 1.0193906
|
||||
1600 0.35679049 0 0.010101576 1.0083102 1.0193906
|
||||
1700 0.31293001 0 -0.013791036 1.0193906 1.0193906
|
||||
1800 0.34767962 0 -0.0065490806 1.0193906 1.0193906
|
||||
1900 0.34721592 0 -0.010055082 1.0193906 1.0083102
|
||||
2000 0.34074949 0 -0.020822697 1.0083102 1.0083102
|
||||
2100 0.37195615 0 -0.024943134 1.0193906 1.0083102
|
||||
2200 0.35367164 0 -0.047369336 1.0193906 1.0083102
|
||||
2300 0.32088735 0 -0.069724381 1.0083102 1.0083102
|
||||
2400 0.34291945 0 -0.065470223 1.0193906 1.0083102
|
||||
2500 0.35204641 0 -0.062631879 1.0083102 1.0083102
|
||||
2600 0.32762755 0 -0.075128824 1.0083102 1.0083102
|
||||
2700 0.32042617 0 -0.086259498 1.0193906 1.0083102
|
||||
2800 0.32747171 0 -0.094775765 1.0083102 1.0083102
|
||||
2900 0.33544664 0 -0.10376048 1.0193906 1.0083102
|
||||
3000 0.34015845 0 -0.1112134 1.0193906 1.0083102
|
||||
3100 0.34425802 0 -0.11413914 1.0083102 1.0193906
|
||||
3200 0.34158654 0 -0.1164643 1.0083102 1.0083102
|
||||
3300 0.32525955 0 -0.12206636 1.0083102 1.0193906
|
||||
3400 0.32183965 0 -0.12186353 1.0193906 1.0083102
|
||||
3500 0.3323435 0 -0.11597815 1.0083102 1.0083102
|
||||
3600 0.34124638 0 -0.11177335 1.0193906 1.0193906
|
||||
3700 0.3404339 0 -0.11235575 1.0083102 1.0193906
|
||||
3800 0.32736123 0 -0.11610108 1.0083102 1.0193906
|
||||
3900 0.32897993 0 -0.11138151 1.0193906 1.0083102
|
||||
4000 0.35111095 0 -0.096171644 1.0193906 1.0193906
|
||||
4100 0.34682622 0 -0.087507472 1.0193906 1.0193906
|
||||
4200 0.3307829 0 -0.079759555 1.0193906 1.0083102
|
||||
4300 0.35057085 0 -0.055194355 1.0193906 1.0083102
|
||||
4400 0.36389071 0 -0.02963313 1.0193906 1.0193906
|
||||
4500 0.35694456 0 -0.013842583 1.0193906 1.0193906
|
||||
4600 0.3472078 0 -0.0048118723 1.0083102 1.0083102
|
||||
4700 0.31734514 0 -0.0032417081 1.0083102 1.0083102
|
||||
4800 0.32419237 0 0.01409306 1.0083102 1.0193906
|
||||
4900 0.36939799 0 0.045351789 1.0193906 1.0193906
|
||||
5000 0.36998276 0 0.056830437 1.0083102 1.0083102
|
||||
5100 0.33969031 0 0.051833536 1.0083102 1.0083102
|
||||
5200 0.33910288 0 0.055544085 1.0083102 1.0083102
|
||||
5300 0.34641009 0 0.0651487 1.0083102 1.0083102
|
||||
5400 0.34469325 0 0.074538093 1.0083102 1.0083102
|
||||
5500 0.34582041 0 0.084940845 1.0193906 1.0083102
|
||||
5600 0.33471774 0 0.090102411 1.0083102 1.0193906
|
||||
5700 0.32667873 0 0.09528948 1.0083102 1.0193906
|
||||
5800 0.33762496 0 0.10545364 1.0083102 1.0083102
|
||||
5900 0.33285742 0 0.10816506 1.0083102 1.0083102
|
||||
6000 0.31920877 0 0.10547467 1.0083102 1.0193906
|
||||
6100 0.31933081 0 0.10610684 1.0083102 1.0193906
|
||||
6200 0.3152523 0 0.10651599 1.0193906 1.0083102
|
||||
6300 0.32548074 0 0.11405234 1.0083102 1.0193906
|
||||
6400 0.33851595 0 0.12389967 1.0193906 1.0193906
|
||||
6500 0.32957825 0 0.12493331 1.0083102 1.0083102
|
||||
6600 0.32319786 0 0.12404318 1.0083102 1.0083102
|
||||
6700 0.3223738 0 0.12418108 1.0304709 1.0304709
|
||||
6800 0.32390959 0 0.12576314 1.0193906 1.0083102
|
||||
6900 0.34414413 0 0.1318456 1.0193906 1.0193906
|
||||
7000 0.34508922 0 0.12669741 1.0083102 1.0083102
|
||||
7100 0.31655025 0 0.10869109 1.0083102 1.0193906
|
||||
7200 0.31997193 0 0.10305508 1.0083102 1.0193906
|
||||
7300 0.33199085 0 0.10377052 1.0083102 1.0083102
|
||||
7400 0.32146221 0 0.097589803 1.0193906 1.0193906
|
||||
7500 0.33416843 0 0.096202638 1.0083102 1.0193906
|
||||
7600 0.35297124 0 0.092441999 1.0193906 1.0083102
|
||||
7700 0.34494663 0 0.075206332 1.0083102 1.0193906
|
||||
7800 0.34010702 0 0.056336074 1.0193906 1.0083102
|
||||
7900 0.343424 0 0.040946914 1.0193906 1.0193906
|
||||
8000 0.33772245 0 0.025817271 1.0083102 1.0083102
|
||||
8100 0.34463909 0 0.017237548 1.0193906 1.0304709
|
||||
8200 0.36052034 0 0.010393623 1.0083102 1.0083102
|
||||
8300 0.36083091 0 -0.0053933186 1.0083102 1.0083102
|
||||
8400 0.35378067 0 -0.02600248 1.0083102 1.0083102
|
||||
8500 0.35133887 0 -0.044211483 1.0083102 1.0083102
|
||||
8600 0.34559937 0 -0.060861345 1.0083102 1.0083102
|
||||
8700 0.33724119 0 -0.075776058 1.0083102 1.0193906
|
||||
8800 0.33337192 0 -0.087098937 1.0193906 1.0193906
|
||||
8900 0.33533081 0 -0.094631485 1.0193906 1.0304709
|
||||
9000 0.34994303 0 -0.096758052 1.0193906 1.0083102
|
||||
9100 0.34448227 0 -0.10330192 1.0193906 1.0193906
|
||||
9200 0.32675792 0 -0.11000278 1.0193906 1.0193906
|
||||
9300 0.33814013 0 -0.10358181 1.0083102 1.0193906
|
||||
9400 0.34457419 0 -0.096896951 1.0083102 1.0083102
|
||||
9500 0.33834959 0 -0.09547729 1.0083102 1.0083102
|
||||
9600 0.33204582 0 -0.097694622 1.0193906 1.0083102
|
||||
9700 0.31152805 0 -0.10637377 1.0193906 1.0083102
|
||||
9800 0.31637311 0 -0.1053323 1.0083102 1.0083102
|
||||
9900 0.33416162 0 -0.097857158 1.0083102 1.0083102
|
||||
10000 0.33731767 0 -0.094656227 1.0083102 1.0083102
|
||||
10100 0.34565093 0 -0.090199556 1.0193906 1.0193906
|
||||
10200 0.34549074 0 -0.088914471 1.0193906 1.0083102
|
||||
10300 0.33545625 0 -0.09066219 1.0083102 1.0083102
|
||||
10400 0.33649703 0 -0.086437886 1.0083102 1.0083102
|
||||
10500 0.34549848 0 -0.0767365 1.0193906 1.0193906
|
||||
10600 0.34222917 0 -0.069368792 1.0083102 1.0083102
|
||||
10700 0.34262469 0 -0.060550996 1.0193906 1.0083102
|
||||
10800 0.34859129 0 -0.050692625 1.0193906 1.0193906
|
||||
10900 0.34850448 0 -0.043627505 1.0193906 1.0193906
|
||||
11000 0.34887257 0 -0.036859125 1.0193906 1.0193906
|
||||
11100 0.34171718 0 -0.032690742 1.0193906 1.0083102
|
||||
11200 0.329808 0 -0.02793377 1.0083102 1.0083102
|
||||
11300 0.34490203 0 -0.010278222 1.0083102 1.0083102
|
||||
11400 0.36226391 0 0.010141624 1.0193906 1.0193906
|
||||
11500 0.35392138 0 0.021188939 1.0193906 1.0193906
|
||||
11600 0.34378732 0 0.031423313 1.0304709 1.0193906
|
||||
11700 0.33606385 0 0.043944374 1.0193906 1.0193906
|
||||
11800 0.33212482 0 0.058629338 1.0193906 1.0193906
|
||||
11900 0.34547313 0 0.078112959 1.0193906 1.0083102
|
||||
12000 0.34840957 0 0.092356502 1.0083102 1.0083102
|
||||
12100 0.34146853 0 0.10236492 1.0193906 1.0193906
|
||||
12200 0.34591494 0 0.11620659 1.0193906 1.0083102
|
||||
12300 0.33290894 0 0.12437245 1.0083102 1.0193906
|
||||
12400 0.32423652 0 0.13191976 1.0193906 1.0193906
|
||||
12500 0.33031748 0 0.13999363 1.0193906 1.0193906
|
||||
12600 0.31927087 0 0.13776242 1.0083102 1.0193906
|
||||
12700 0.30865965 0 0.13340787 1.0193906 1.0083102
|
||||
12800 0.32542691 0 0.13690449 1.0083102 1.0083102
|
||||
12900 0.32453244 0 0.13376127 1.0083102 1.0083102
|
||||
13000 0.30974678 0 0.12749869 1.0083102 1.0083102
|
||||
13100 0.32402285 0 0.13240572 1.0083102 1.0193906
|
||||
13200 0.32896987 0 0.13257567 1.0193906 1.0083102
|
||||
13300 0.32939197 0 0.12690791 1.0083102 1.0083102
|
||||
13400 0.33966453 0 0.12036916 1.0083102 1.0083102
|
||||
13500 0.33012942 0 0.10496127 1.0083102 1.0304709
|
||||
13600 0.32363377 0 0.091763332 1.0304709 1.0304709
|
||||
13700 0.33427955 0 0.087928243 1.0193906 1.0193906
|
||||
13800 0.33457885 0 0.08191828 1.0083102 1.0083102
|
||||
13900 0.33819924 0 0.074487337 1.0193906 1.0083102
|
||||
14000 0.34611002 0 0.066256529 1.0083102 1.0083102
|
||||
14100 0.33224254 0 0.052608223 1.0083102 1.0083102
|
||||
14200 0.33796934 0 0.049677792 1.0083102 1.0083102
|
||||
14300 0.36216731 0 0.055173039 1.0083102 1.0083102
|
||||
14400 0.35140789 0 0.047322221 1.0193906 1.0193906
|
||||
14500 0.34425046 0 0.036527245 1.0193906 1.0193906
|
||||
14600 0.3604575 0 0.0294772 1.0083102 1.0083102
|
||||
14700 0.3433878 0 0.0096774422 1.0083102 1.0083102
|
||||
14800 0.3287069 0 -0.0079768782 1.0083102 1.0083102
|
||||
14900 0.34978607 0 -0.01178453 1.0083102 1.0083102
|
||||
15000 0.34749548 0 -0.023685074 1.0193906 1.0193906
|
||||
15100 0.33474304 0 -0.040569945 1.0083102 1.0083102
|
||||
15200 0.35036594 0 -0.048341599 1.0083102 1.0083102
|
||||
15300 0.35686042 0 -0.058664905 1.0193906 1.0083102
|
||||
15400 0.34041567 0 -0.074858327 1.0083102 1.0083102
|
||||
15500 0.33397773 0 -0.083782088 1.0083102 1.0083102
|
||||
15600 0.3420119 0 -0.084635487 1.0193906 1.0083102
|
||||
15700 0.345487 0 -0.088137628 1.0193906 1.0083102
|
||||
15800 0.33494392 0 -0.10083064 1.0083102 1.0083102
|
||||
15900 0.32675175 0 -0.11620387 1.0083102 1.0083102
|
||||
16000 0.33011636 0 -0.12713401 1.0083102 1.0304709
|
||||
16100 0.32443118 0 -0.13685913 1.0193906 1.0193906
|
||||
16200 0.31608392 0 -0.14164152 1.0193906 1.0193906
|
||||
16300 0.33293965 0 -0.13335387 1.0083102 1.0083102
|
||||
16400 0.34462807 0 -0.12471686 1.0083102 1.0083102
|
||||
16500 0.33528082 0 -0.12211554 1.0083102 1.0083102
|
||||
16600 0.34250121 0 -0.11228169 1.0083102 1.0083102
|
||||
16700 0.35342336 0 -0.099226948 1.0083102 1.0083102
|
||||
16800 0.33730938 0 -0.093581966 1.0083102 1.0193906
|
||||
16900 0.3275761 0 -0.085163356 1.0083102 1.0083102
|
||||
17000 0.33624873 0 -0.070896594 1.0193906 1.0083102
|
||||
17100 0.34339177 0 -0.057731935 1.0083102 1.0083102
|
||||
17200 0.34874414 0 -0.046575228 1.0083102 1.0083102
|
||||
17300 0.33950911 0 -0.041862179 1.0083102 1.0083102
|
||||
17400 0.33100286 0 -0.036618199 1.0193906 1.0083102
|
||||
17500 0.34238095 0 -0.021681436 1.0193906 1.0083102
|
||||
17600 0.35476614 0 -0.0032568304 1.0083102 1.0083102
|
||||
17700 0.35452053 0 0.011863966 1.0083102 1.0304709
|
||||
17800 0.35423934 0 0.024753043 1.0193906 1.0193906
|
||||
17900 0.35001044 0 0.031647802 1.0193906 1.0193906
|
||||
18000 0.32867773 0 0.030261102 1.0083102 1.0083102
|
||||
18100 0.32730114 0 0.037627319 1.0083102 1.0083102
|
||||
18200 0.35786038 0 0.057653258 1.0083102 1.0083102
|
||||
18300 0.35598175 0 0.065533711 1.0083102 1.0304709
|
||||
18400 0.33913202 0 0.066186406 1.0083102 1.0083102
|
||||
18500 0.34449656 0 0.074575322 1.0083102 1.0193906
|
||||
18600 0.34792041 0 0.083818651 1.0304709 1.0193906
|
||||
18700 0.33910599 0 0.089751723 1.0193906 1.0193906
|
||||
18800 0.33627789 0 0.097491916 1.0304709 1.0083102
|
||||
18900 0.32937699 0 0.10350872 1.0193906 1.0083102
|
||||
19000 0.30908702 0 0.10610099 1.0083102 1.0083102
|
||||
19100 0.31033435 0 0.1168178 1.0083102 1.0083102
|
||||
19200 0.32011336 0 0.12898885 1.0083102 1.0083102
|
||||
19300 0.31851339 0 0.13398981 1.0083102 1.0083102
|
||||
19400 0.33289985 0 0.1401039 1.0083102 1.0083102
|
||||
19500 0.3387096 0 0.13971063 1.0083102 1.0083102
|
||||
19600 0.31475734 0 0.12963499 1.0083102 1.0193906
|
||||
19700 0.31971554 0 0.13189606 1.0083102 1.0193906
|
||||
19800 0.33096999 0 0.13636987 1.0193906 1.0083102
|
||||
19900 0.31601688 0 0.12889803 1.0083102 1.0083102
|
||||
20000 0.32916469 0 0.12683491 1.0083102 1.0304709
|
||||
20100 0.34355734 0 0.12251501 1.0083102 1.0083102
|
||||
20200 0.33029721 0 0.10833335 1.0193906 1.0083102
|
||||
20300 0.34079176 0 0.10305862 1.0083102 1.0083102
|
||||
20400 0.35196716 0 0.098386494 1.0083102 1.0083102
|
||||
20500 0.32687648 0 0.081202778 1.0193906 1.0193906
|
||||
20600 0.33371658 0 0.074287923 1.0083102 1.0193906
|
||||
20700 0.36625228 0 0.073768436 1.0083102 1.0083102
|
||||
20800 0.35824217 0 0.054876358 1.0193906 1.0193906
|
||||
20900 0.34861601 0 0.031603534 1.0083102 1.0083102
|
||||
21000 0.35396698 0 0.013464537 1.0083102 1.0083102
|
||||
21100 0.33592449 0 -0.0096173026 1.0083102 1.0083102
|
||||
21200 0.327063 0 -0.025970252 1.0083102 1.0083102
|
||||
21300 0.34418745 0 -0.030446162 1.0083102 1.0083102
|
||||
21400 0.34181459 0 -0.039942616 1.0083102 1.0083102
|
||||
21500 0.3315724 0 -0.05089285 1.0083102 1.0083102
|
||||
21600 0.35674681 0 -0.047926263 1.0083102 1.0083102
|
||||
21700 0.37320044 0 -0.047190592 1.0083102 1.0083102
|
||||
21800 0.34626293 0 -0.063211549 1.0193906 1.0083102
|
||||
21900 0.32941853 0 -0.078034339 1.0083102 1.0083102
|
||||
22000 0.34102577 0 -0.083179211 1.0083102 1.0083102
|
||||
22100 0.33614888 0 -0.091647522 1.0083102 1.0083102
|
||||
22200 0.3339762 0 -0.09744915 1.0083102 1.0083102
|
||||
22300 0.33867021 0 -0.10026932 1.0083102 1.0083102
|
||||
22400 0.31974078 0 -0.10896583 1.0083102 1.0193906
|
||||
22500 0.3261442 0 -0.10644809 1.0193906 1.0083102
|
||||
22600 0.35128159 0 -0.097711062 1.0083102 1.0083102
|
||||
22700 0.33133845 0 -0.10656571 1.0083102 1.0083102
|
||||
22800 0.31730555 0 -0.11420891 1.0193906 1.0083102
|
||||
22900 0.34720941 0 -0.10586647 1.0083102 1.0083102
|
||||
23000 0.34418922 0 -0.10745826 1.0083102 1.0083102
|
||||
23100 0.32342851 0 -0.11384766 1.0083102 1.0083102
|
||||
23200 0.3408144 0 -0.10631064 1.0083102 1.0083102
|
||||
23300 0.33006722 0 -0.1070084 1.0083102 1.0083102
|
||||
23400 0.31578528 0 -0.10711608 1.0193906 1.0193906
|
||||
23500 0.34908788 0 -0.088441889 1.0193906 1.0083102
|
||||
23600 0.35801835 0 -0.075953983 1.0083102 1.0083102
|
||||
23700 0.33573037 0 -0.072357745 1.0083102 1.0193906
|
||||
23800 0.34435835 0 -0.055470682 1.0193906 1.0083102
|
||||
23900 0.35307683 0 -0.036076205 1.0193906 1.0193906
|
||||
24000 0.35184599 0 -0.020939815 1.0083102 1.0083102
|
||||
24100 0.35687079 0 -0.0063601457 1.0083102 1.0083102
|
||||
24200 0.33612385 0 -0.0014613923 1.0083102 1.0083102
|
||||
24300 0.32234106 0 0.006750452 1.0083102 1.0083102
|
||||
24400 0.34852008 0 0.029170079 1.0083102 1.0083102
|
||||
24500 0.35224811 0 0.043783151 1.0083102 1.0083102
|
||||
24600 0.34160459 0 0.05294313 1.0083102 1.0083102
|
||||
24700 0.35616752 0 0.069291509 1.0083102 1.0083102
|
||||
24800 0.34984726 0 0.076650029 1.0193906 1.0193906
|
||||
24900 0.33337969 0 0.080083735 1.0193906 1.0083102
|
||||
25000 0.34846751 0 0.095559187 1.0083102 1.0083102
|
||||
25100 0.34495541 0 0.10558042 1.0193906 1.0083102
|
||||
25200 0.32630088 0 0.10897783 1.0193906 1.0083102
|
||||
25300 0.33651146 0 0.11888202 1.0083102 1.0083102
|
||||
25400 0.32194445 0 0.11826793 1.0083102 1.0083102
|
||||
25500 0.30295352 0 0.11641357 1.0083102 1.0083102
|
||||
25600 0.33485387 0 0.13204258 1.0083102 1.0083102
|
||||
25700 0.34407287 0 0.13738986 1.0083102 1.0083102
|
||||
25800 0.32421817 0 0.12822703 1.0083102 1.0083102
|
||||
25900 0.32463356 0 0.12403448 1.0193906 1.0193906
|
||||
26000 0.32431468 0 0.12087994 1.0193906 1.0083102
|
||||
26100 0.31886825 0 0.11741621 1.0193906 1.0083102
|
||||
26200 0.32607823 0 0.1180517 1.0083102 1.0083102
|
||||
26300 0.32511255 0 0.11479741 1.0304709 1.0193906
|
||||
26400 0.32336124 0 0.11055002 1.0083102 1.0083102
|
||||
26500 0.33026321 0 0.10934888 1.0083102 1.0083102
|
||||
26600 0.32604491 0 0.10480442 1.0083102 1.0193906
|
||||
26700 0.33764955 0 0.10458959 1.0083102 1.0083102
|
||||
26800 0.35202544 0 0.10295075 1.0193906 1.0193906
|
||||
26900 0.33382028 0 0.088148483 1.0193906 1.0193906
|
||||
27000 0.33252808 0 0.078275659 1.0193906 1.0193906
|
||||
27100 0.35433636 0 0.076729989 1.0304709 1.0193906
|
||||
27200 0.34824881 0 0.065720375 1.0193906 1.0083102
|
||||
27300 0.33525644 0 0.051611147 1.0083102 1.0193906
|
||||
27400 0.34685762 0 0.045597284 1.0193906 1.0083102
|
||||
27500 0.35181712 0 0.037076034 1.0083102 1.0083102
|
||||
27600 0.34541685 0 0.022287411 1.0083102 1.0083102
|
||||
27700 0.34559823 0 0.0056480168 1.0083102 1.0304709
|
||||
27800 0.33646375 0 -0.015571541 1.0193906 1.0193906
|
||||
27900 0.33681932 0 -0.031777883 1.0193906 1.0193906
|
||||
28000 0.35093514 0 -0.041519343 1.0083102 1.0083102
|
||||
28100 0.34345697 0 -0.057623438 1.0083102 1.0083102
|
||||
28200 0.33655073 0 -0.072228985 1.0083102 1.0083102
|
||||
28300 0.34428448 0 -0.080015243 1.0083102 1.0193906
|
||||
28400 0.34089922 0 -0.089955339 1.0193906 1.0193906
|
||||
28500 0.34522966 0 -0.096529413 1.0304709 1.0083102
|
||||
28600 0.34713819 0 -0.10221712 1.0304709 1.0304709
|
||||
28700 0.33692049 0 -0.10868625 1.0193906 1.0083102
|
||||
28800 0.34522852 0 -0.10679446 1.0083102 1.0193906
|
||||
28900 0.33956477 0 -0.1105454 1.0304709 1.0083102
|
||||
29000 0.30989301 0 -0.12332622 1.0193906 1.0193906
|
||||
29100 0.32373738 0 -0.11985261 1.0083102 1.0083102
|
||||
29200 0.35156812 0 -0.10956099 1.0083102 1.0193906
|
||||
29300 0.33938829 0 -0.11259535 1.0083102 1.0193906
|
||||
29400 0.32401178 0 -0.11664978 1.0193906 1.0193906
|
||||
29500 0.32320492 0 -0.11336533 1.0193906 1.0193906
|
||||
29600 0.32928877 0 -0.10404547 1.0193906 1.0193906
|
||||
29700 0.3436911 0 -0.089845529 1.0193906 1.0193906
|
||||
29800 0.34194019 0 -0.081660797 1.0193906 1.0193906
|
||||
29900 0.32909826 0 -0.07807778 1.0083102 1.0083102
|
||||
30000 0.34092826 0 -0.06626489 1.0083102 1.0083102
|
||||
30100 0.34763086 0 -0.055589635 1.0083102 1.0083102
|
||||
30200 0.34479984 0 -0.047402672 1.0193906 1.0193906
|
||||
30300 0.34783224 0 -0.036371931 1.0083102 1.0083102
|
||||
30400 0.34525176 0 -0.027246663 1.0193906 1.0083102
|
||||
30500 0.35266364 0 -0.016275033 1.0083102 1.0193906
|
||||
30600 0.35792479 0 -0.007158119 1.0193906 1.0193906
|
||||
30700 0.33607567 0 -0.0064391529 1.0083102 1.0083102
|
||||
30800 0.34311607 0 0.005382948 1.0304709 1.0083102
|
||||
30900 0.37218574 0 0.025004945 1.0083102 1.0083102
|
||||
31000 0.35196541 0 0.027902483 1.0083102 1.0083102
|
||||
31100 0.33533693 0 0.032349025 1.0083102 1.0083102
|
||||
31200 0.34382193 0 0.046631454 1.0193906 1.0083102
|
||||
31300 0.32886237 0 0.05405956 1.0083102 1.0083102
|
||||
31400 0.32738754 0 0.066295734 1.0083102 1.0083102
|
||||
31500 0.35367575 0 0.087140904 1.0083102 1.0083102
|
||||
31600 0.33756811 0 0.092135887 1.0083102 1.0083102
|
||||
31700 0.31701631 0 0.094576339 1.0083102 1.0083102
|
||||
31800 0.34217612 0 0.11195071 1.0083102 1.0083102
|
||||
31900 0.33725187 0 0.11924087 1.0193906 1.0083102
|
||||
32000 0.30966055 0 0.1199329 1.0193906 1.0083102
|
||||
32100 0.32771084 0 0.13627552 1.0083102 1.0083102
|
||||
32200 0.3400914 0 0.14816015 1.0083102 1.0193906
|
||||
32300 0.32210513 0 0.14569378 1.0193906 1.0083102
|
||||
32400 0.32096229 0 0.14515284 1.0083102 1.0193906
|
||||
32500 0.31781969 0 0.14124479 1.0193906 1.0193906
|
||||
32600 0.3146986 0 0.13616644 1.0193906 1.0193906
|
||||
32700 0.33526021 0 0.13913538 1.0083102 1.0083102
|
||||
32800 0.33561156 0 0.13481353 1.0083102 1.0083102
|
||||
32900 0.31418235 0 0.12161202 1.0193906 1.0193906
|
||||
33000 0.31952054 0 0.11558871 1.0304709 1.0083102
|
||||
33100 0.33437451 0 0.11011602 1.0193906 1.0193906
|
||||
33200 0.33381704 0 0.096535424 1.0193906 1.0304709
|
||||
33300 0.33786259 0 0.08382113 1.0304709 1.0304709
|
||||
33400 0.34590937 0 0.073879824 1.0083102 1.0083102
|
||||
33500 0.33844204 0 0.060854835 1.0193906 1.0193906
|
||||
33600 0.33845544 0 0.052237152 1.0083102 1.0193906
|
||||
33700 0.35419837 0 0.048922784 1.0083102 1.0083102
|
||||
33800 0.3485977 0 0.036886422 1.0083102 1.0083102
|
||||
33900 0.33816081 0 0.021599335 1.0083102 1.0083102
|
||||
34000 0.34241389 0 0.010436074 1.0083102 1.0083102
|
||||
34100 0.33934235 0 -0.002581075 1.0193906 1.0083102
|
||||
34200 0.34579204 0 -0.011373729 1.0083102 1.0193906
|
||||
34300 0.35778336 0 -0.018118327 1.0193906 1.0193906
|
||||
34400 0.35522938 0 -0.030427967 1.0083102 1.0193906
|
||||
34500 0.34820709 0 -0.042562699 1.0083102 1.0083102
|
||||
34600 0.35026547 0 -0.047488326 1.0083102 1.0083102
|
||||
34700 0.35221351 0 -0.050832178 1.0083102 1.0083102
|
||||
34800 0.33043515 0 -0.062718859 1.0083102 1.0083102
|
||||
34900 0.32750488 0 -0.068765033 1.0083102 1.0083102
|
||||
35000 0.35323787 0 -0.067326627 1.0083102 1.0083102
|
||||
35100 0.34732304 0 -0.080326407 1.0193906 1.0083102
|
||||
35200 0.3248439 0 -0.099312427 1.0083102 1.0083102
|
||||
35300 0.32854244 0 -0.10509437 1.0083102 1.0083102
|
||||
35400 0.33511384 0 -0.10605662 1.0083102 1.0083102
|
||||
35500 0.33532722 0 -0.10993967 1.0083102 1.0083102
|
||||
35600 0.33523312 0 -0.11653983 1.0083102 1.0193906
|
||||
35700 0.32405906 0 -0.12564005 1.0193906 1.0193906
|
||||
35800 0.32914902 0 -0.12476137 1.0193906 1.0083102
|
||||
35900 0.34093492 0 -0.11716996 1.0083102 1.0083102
|
||||
36000 0.33557882 0 -0.11216382 1.0083102 1.0083102
|
||||
36100 0.3342841 0 -0.10445781 1.0193906 1.0193906
|
||||
36200 0.33557348 0 -0.0983036 1.0193906 1.0083102
|
||||
36300 0.33052024 0 -0.097594107 1.0304709 1.0083102
|
||||
36400 0.34570912 0 -0.089010349 1.0083102 1.0193906
|
||||
36500 0.35735704 0 -0.078483059 1.0193906 1.0193906
|
||||
36600 0.33199022 0 -0.079452064 1.0193906 1.0083102
|
||||
36700 0.3191692 0 -0.074378584 1.0083102 1.0083102
|
||||
36800 0.34473865 0 -0.052467819 1.0083102 1.0083102
|
||||
36900 0.35012922 0 -0.034841373 1.0193906 1.0083102
|
||||
37000 0.34543508 0 -0.019956141 1.0083102 1.0083102
|
||||
37100 0.36637971 0 0.0034123108 1.0083102 1.0083102
|
||||
37200 0.36008557 0 0.016667331 1.0304709 1.0304709
|
||||
37300 0.34027931 0 0.024177377 1.0304709 1.0083102
|
||||
37400 0.35097853 0 0.041160628 1.0083102 1.0083102
|
||||
37500 0.35024671 0 0.052433671 1.0083102 1.0083102
|
||||
37600 0.33483801 0 0.05655083 1.0193906 1.0193906
|
||||
37700 0.3402098 0 0.067222448 1.0193906 1.0193906
|
||||
37800 0.33859985 0 0.075720813 1.0193906 1.0193906
|
||||
37900 0.32323549 0 0.079678841 1.0193906 1.0083102
|
||||
38000 0.33701532 0 0.092666162 1.0193906 1.0193906
|
||||
38100 0.3424632 0 0.10094611 1.0083102 1.0193906
|
||||
38200 0.32167421 0 0.099350179 1.0193906 1.0193906
|
||||
38300 0.32540911 0 0.10664752 1.0083102 1.0193906
|
||||
38400 0.33574781 0 0.11614552 1.0193906 1.0083102
|
||||
38500 0.33125908 0 0.11940265 1.0193906 1.0083102
|
||||
38600 0.33885801 0 0.12616083 1.0083102 1.0083102
|
||||
38700 0.33813506 0 0.1298943 1.0083102 1.0193906
|
||||
38800 0.31888318 0 0.1260135 1.0083102 1.0193906
|
||||
38900 0.31006429 0 0.12450345 1.0193906 1.0083102
|
||||
39000 0.31407783 0 0.12693078 1.0193906 1.0193906
|
||||
39100 0.33078021 0 0.13111094 1.0304709 1.0193906
|
||||
39200 0.34311375 0 0.12937945 1.0083102 1.0193906
|
||||
39300 0.33594172 0 0.11839992 1.0083102 1.0083102
|
||||
39400 0.32763204 0 0.10898509 1.0304709 1.0193906
|
||||
39500 0.33114946 0 0.10782558 1.0083102 1.0083102
|
||||
39600 0.32905328 0 0.10631627 1.0083102 1.0193906
|
||||
39700 0.32416114 0 0.10142386 1.0193906 1.0083102
|
||||
39800 0.32709132 0 0.096046083 1.0083102 1.0193906
|
||||
39900 0.32910896 0 0.087876394 1.0083102 1.0083102
|
||||
40000 0.33462908 0 0.07810396 1.0193906 1.0193906
|
||||
Loop time of 0.489746 on 4 procs for 40000 steps with 361 atoms
|
||||
|
||||
Performance: 7056721.575 tau/day, 81675.018 timesteps/s, 29.485 Matom-step/s
|
||||
91.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.007919 | 0.0093951 | 0.010867 | 1.2 | 1.92
|
||||
Bond | 0.070755 | 0.085453 | 0.096684 | 3.3 | 17.45
|
||||
Neigh | 0.030371 | 0.030384 | 0.030393 | 0.0 | 6.20
|
||||
Comm | 0.16386 | 0.17988 | 0.19412 | 2.6 | 36.73
|
||||
Output | 0.0037789 | 0.0040841 | 0.0048475 | 0.7 | 0.83
|
||||
Modify | 0.090035 | 0.098104 | 0.1037 | 1.8 | 20.03
|
||||
Other | | 0.08244 | | | 16.83
|
||||
|
||||
Nlocal: 90.25 ave 92 max 88 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
Nghost: 60 ave 61 max 58 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 0
|
||||
Ave neighs/atom = 0
|
||||
Ave special neighs/atom = 31.024931
|
||||
Neighbor list builds = 800
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
234
examples/balance/log.3Nov23.balance.clock.dynamic.g++.2
Normal file
234
examples/balance/log.3Nov23.balance.clock.dynamic.g++.2
Normal file
@ -0,0 +1,234 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 weight store WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.75 | 4.941 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 1.71386 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 126031.028 tau/day, 291.738 timesteps/s, 1.167 Matom-step/s
|
||||
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1357 | 1.1768 | 1.2179 | 3.8 | 68.66
|
||||
Neigh | 0.40728 | 0.42812 | 0.44897 | 3.2 | 24.98
|
||||
Comm | 0.075827 | 0.095749 | 0.11567 | 6.4 | 5.59
|
||||
Output | 0.0002928 | 0.0003251 | 0.00035739 | 0.0 | 0.02
|
||||
Modify | 0.0076492 | 0.0080146 | 0.00838 | 0.4 | 0.47
|
||||
Other | | 0.004868 | | | 0.28
|
||||
|
||||
Nlocal: 2000 ave 2149 max 1851 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10459.5 ave 10836 max 10083 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 307801 max 288338 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.03475
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.949 | 4.953 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
Loop time of 1.67419 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 129017.323 tau/day, 298.651 timesteps/s, 1.195 Matom-step/s
|
||||
99.7% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.1354 | 1.1632 | 1.191 | 2.6 | 69.48
|
||||
Neigh | 0.39683 | 0.42125 | 0.44567 | 3.8 | 25.16
|
||||
Comm | 0.073552 | 0.076486 | 0.07942 | 1.1 | 4.57
|
||||
Output | 0.00028662 | 0.00031609 | 0.00034556 | 0.0 | 0.02
|
||||
Modify | 0.0075098 | 0.0079796 | 0.0084494 | 0.5 | 0.48
|
||||
Other | | 0.004917 | | | 0.29
|
||||
|
||||
Nlocal: 2000 ave 2127 max 1873 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10413.5 ave 10886 max 9941 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 314685 max 286986 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.41775
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.953 | 5.144 | 5.336 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137
|
||||
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
|
||||
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
|
||||
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
|
||||
1450 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
Loop time of 2.16148 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 99931.753 tau/day, 231.324 timesteps/s, 925.294 katom-step/s
|
||||
98.8% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.79846 | 1.1842 | 1.5699 | 35.4 | 54.79
|
||||
Neigh | 0.37845 | 0.43466 | 0.49086 | 8.5 | 20.11
|
||||
Comm | 0.08708 | 0.52938 | 0.97168 | 60.8 | 24.49
|
||||
Output | 0.0002959 | 0.0003233 | 0.00035071 | 0.0 | 0.01
|
||||
Modify | 0.0072841 | 0.0078691 | 0.0084541 | 0.7 | 0.36
|
||||
Other | | 0.005076 | | | 0.23
|
||||
|
||||
Nlocal: 2000 ave 2298 max 1702 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10344.5 ave 11222 max 9467 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 302958 ave 343175 max 262742 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 605917
|
||||
Ave neighs/atom = 151.47925
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.957 | 5.337 | 5.718 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
1550 0.53713589 -6.2504069 0 -5.4449045 -1.764709 4738.2137
|
||||
1600 0.54679555 -6.2646482 0 -5.44466 -1.8115779 4738.2137
|
||||
1650 0.53806567 -6.2519005 0 -5.4450038 -1.7409139 4738.2137
|
||||
1700 0.53479485 -6.2468959 0 -5.4449041 -1.7162328 4738.2137
|
||||
1750 0.53714536 -6.2506572 0 -5.4451406 -1.7340479 4738.2137
|
||||
1800 0.52749909 -6.2358678 0 -5.444817 -1.6875013 4738.2137
|
||||
1850 0.54585987 -6.2629365 0 -5.4443514 -1.7758757 4738.2137
|
||||
1900 0.53010207 -6.2387514 0 -5.4437971 -1.6381553 4738.2137
|
||||
1950 0.54287913 -6.2582893 0 -5.4441742 -1.7367856 4738.2137
|
||||
2000 0.52766186 -6.2348576 0 -5.4435627 -1.5589066 4738.2137
|
||||
Loop time of 2.18418 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 98892.757 tau/day, 228.918 timesteps/s, 915.674 katom-step/s
|
||||
98.6% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.87818 | 1.1728 | 1.4674 | 27.2 | 53.69
|
||||
Neigh | 0.38155 | 0.42626 | 0.47096 | 6.8 | 19.52
|
||||
Comm | 0.23213 | 0.57157 | 0.91101 | 44.9 | 26.17
|
||||
Output | 0.00030069 | 0.00032376 | 0.00034684 | 0.0 | 0.01
|
||||
Modify | 0.0076232 | 0.0079287 | 0.0082342 | 0.3 | 0.36
|
||||
Other | | 0.005329 | | | 0.24
|
||||
|
||||
Nlocal: 2000 ave 2300 max 1700 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10324 ave 11204 max 9444 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 303986 ave 345018 max 262954 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 607972
|
||||
Ave neighs/atom = 151.993
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:07
|
||||
234
examples/balance/log.3Nov23.balance.clock.dynamic.g++.4
Normal file
234
examples/balance/log.3Nov23.balance.clock.dynamic.g++.4
Normal file
@ -0,0 +1,234 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 weight store WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.692 | 4.073 | 4.455 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 1.25319 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 172359.605 tau/day, 398.981 timesteps/s, 1.596 Matom-step/s
|
||||
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.34653 | 0.64351 | 0.91663 | 28.5 | 51.35
|
||||
Neigh | 0.21165 | 0.23194 | 0.25847 | 4.2 | 18.51
|
||||
Comm | 0.11416 | 0.36777 | 0.63774 | 34.3 | 29.35
|
||||
Output | 0.00027595 | 0.00030885 | 0.00034514 | 0.0 | 0.02
|
||||
Modify | 0.0044031 | 0.005039 | 0.0057452 | 0.8 | 0.40
|
||||
Other | | 0.004619 | | | 0.37
|
||||
|
||||
Nlocal: 1000 ave 1250 max 767 min
|
||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||
Nghost: 8594.25 ave 9068 max 8005 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 149308 ave 207861 max 76482 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.30775
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.271 | 4.459 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 1.21278 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 178103.015 tau/day, 412.275 timesteps/s, 1.649 Matom-step/s
|
||||
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.34456 | 0.63182 | 0.88173 | 27.7 | 52.10
|
||||
Neigh | 0.21634 | 0.24141 | 0.2701 | 4.5 | 19.91
|
||||
Comm | 0.10554 | 0.32979 | 0.58781 | 34.4 | 27.19
|
||||
Output | 0.00027303 | 0.00029988 | 0.00033111 | 0.0 | 0.02
|
||||
Modify | 0.0042091 | 0.0049092 | 0.0056581 | 0.9 | 0.40
|
||||
Other | | 0.004556 | | | 0.38
|
||||
|
||||
Nlocal: 1000 ave 1448 max 649 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8681.25 ave 9365 max 7993 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
Neighs: 150170 ave 187956 max 103584 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
||||
Total # of neighbors = 600678
|
||||
Ave neighs/atom = 150.1695
|
||||
Neighbor list builds = 53
|
||||
Dangerous builds = 0
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.271 | 4.459 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
|
||||
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
|
||||
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
|
||||
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137
|
||||
Loop time of 1.11039 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 194526.606 tau/day, 450.293 timesteps/s, 1.801 Matom-step/s
|
||||
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.42944 | 0.62743 | 0.76349 | 18.0 | 56.51
|
||||
Neigh | 0.1745 | 0.22812 | 0.29389 | 10.7 | 20.54
|
||||
Comm | 0.15606 | 0.24538 | 0.37672 | 18.4 | 22.10
|
||||
Output | 0.00028277 | 0.00030572 | 0.00033535 | 0.0 | 0.03
|
||||
Modify | 0.0036942 | 0.0046797 | 0.0057281 | 1.4 | 0.42
|
||||
Other | | 0.00448 | | | 0.40
|
||||
|
||||
Nlocal: 1000 ave 1289 max 764 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8639.25 ave 9512 max 8090 min
|
||||
Histogram: 1 1 0 1 0 0 0 0 0 1
|
||||
Neighs: 150494 ave 209619 max 82578 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 601974
|
||||
Ave neighs/atom = 150.4935
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.272 | 4.459 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137
|
||||
1550 0.55327014 -6.2750125 0 -5.4453148 -1.9506585 4738.2137
|
||||
1600 0.54418991 -6.261262 0 -5.4451812 -1.8559426 4738.2137
|
||||
1650 0.54710046 -6.266198 0 -5.4457525 -1.888284 4738.2137
|
||||
1700 0.53665701 -6.2504958 0 -5.4457115 -1.8067998 4738.2137
|
||||
1750 0.5486465 -6.2681117 0 -5.4453477 -1.8662621 4738.2137
|
||||
1800 0.54476258 -6.2615089 0 -5.4445693 -1.8352878 4738.2137
|
||||
1850 0.541431 -6.255553 0 -5.4436095 -1.8005746 4738.2137
|
||||
1900 0.53992581 -6.2541254 0 -5.4444392 -1.7768566 4738.2137
|
||||
1950 0.54667259 -6.264121 0 -5.4443171 -1.7947882 4738.2137
|
||||
2000 0.54556851 -6.2625542 0 -5.444406 -1.8072484 4738.2137
|
||||
Loop time of 1.14143 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 189237.081 tau/day, 438.049 timesteps/s, 1.752 Matom-step/s
|
||||
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.42201 | 0.63026 | 0.77752 | 18.6 | 55.22
|
||||
Neigh | 0.18905 | 0.2462 | 0.31411 | 10.7 | 21.57
|
||||
Comm | 0.15495 | 0.25528 | 0.39485 | 18.8 | 22.36
|
||||
Output | 0.00027662 | 0.00030437 | 0.00033645 | 0.0 | 0.03
|
||||
Modify | 0.0037058 | 0.0046791 | 0.0056663 | 1.4 | 0.41
|
||||
Other | | 0.004707 | | | 0.41
|
||||
|
||||
Nlocal: 1000 ave 1309 max 769 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8636.75 ave 9520 max 8192 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
Neighs: 151656 ave 211059 max 85091 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 606625
|
||||
Ave neighs/atom = 151.65625
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:04
|
||||
207
examples/balance/log.3Nov23.balance.clock.static.g++.2
Normal file
207
examples/balance/log.3Nov23.balance.clock.static.g++.2
Normal file
@ -0,0 +1,207 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
rebalancing time: 0.001 seconds
|
||||
iteration count = 1
|
||||
time weight factor: 1
|
||||
initial/final maximal load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
Loop time of 0.952998 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 113326.532 tau/day, 262.330 timesteps/s, 1.049 Matom-step/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.4745 | 0.59305 | 0.7116 | 15.4 | 62.23
|
||||
Neigh | 0.19129 | 0.20528 | 0.21927 | 3.1 | 21.54
|
||||
Comm | 0.016122 | 0.14873 | 0.28134 | 34.4 | 15.61
|
||||
Output | 0.00015798 | 0.00017139 | 0.0001848 | 0.0 | 0.02
|
||||
Modify | 0.0032698 | 0.0033573 | 0.0034449 | 0.2 | 0.35
|
||||
Other | | 0.00241 | | | 0.25
|
||||
|
||||
Nlocal: 2000 ave 2051 max 1949 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10443 ave 10506 max 10380 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 363449 max 233215 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 3
|
||||
time weight factor: 1
|
||||
initial/final maximal load/proc = 1.0308705 0.92612715
|
||||
initial/final imbalance factor = 1.1475395 1.0309418
|
||||
x cuts: 0 0.4375 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
Loop time of 0.88104 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 122582.335 tau/day, 283.755 timesteps/s, 1.135 Matom-step/s
|
||||
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.54838 | 0.58404 | 0.6197 | 4.7 | 66.29
|
||||
Neigh | 0.18083 | 0.20191 | 0.22299 | 4.7 | 22.92
|
||||
Comm | 0.032279 | 0.089285 | 0.14629 | 19.1 | 10.13
|
||||
Output | 0.00014548 | 0.00016198 | 0.00017849 | 0.0 | 0.02
|
||||
Modify | 0.0029024 | 0.0032448 | 0.0035871 | 0.6 | 0.37
|
||||
Other | | 0.002397 | | | 0.27
|
||||
|
||||
Nlocal: 2000 ave 2284 max 1716 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10450 ave 10742 max 10158 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298063 ave 326003 max 270123 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596126
|
||||
Ave neighs/atom = 149.0315
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 4
|
||||
time weight factor: 1
|
||||
initial/final maximal load/proc = 0.94269243 0.91089769
|
||||
initial/final imbalance factor = 1.0640447 1.028157
|
||||
x cuts: 0 0.47265625 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
|
||||
Loop time of 0.879484 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 122799.292 tau/day, 284.258 timesteps/s, 1.137 Matom-step/s
|
||||
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.52834 | 0.59047 | 0.6526 | 8.1 | 67.14
|
||||
Neigh | 0.20544 | 0.20695 | 0.20845 | 0.3 | 23.53
|
||||
Comm | 0.015738 | 0.076296 | 0.13685 | 21.9 | 8.68
|
||||
Output | 0.00016028 | 0.00017427 | 0.00018825 | 0.0 | 0.02
|
||||
Modify | 0.0032547 | 0.0033096 | 0.0033644 | 0.1 | 0.38
|
||||
Other | | 0.002288 | | | 0.26
|
||||
|
||||
Nlocal: 2000 ave 2089 max 1911 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10347.5 ave 10639 max 10056 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 299628 ave 327997 max 271259 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 599256
|
||||
Ave neighs/atom = 149.814
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:02
|
||||
207
examples/balance/log.3Nov23.balance.clock.static.g++.4
Normal file
207
examples/balance/log.3Nov23.balance.clock.static.g++.4
Normal file
@ -0,0 +1,207 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 2
|
||||
time weight factor: 1
|
||||
initial/final maximal load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.713 | 4.19 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 0.73733 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 146474.412 tau/day, 339.061 timesteps/s, 1.356 Matom-step/s
|
||||
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.17561 | 0.32661 | 0.58554 | 29.3 | 44.30
|
||||
Neigh | 0.082409 | 0.10388 | 0.12511 | 5.7 | 14.09
|
||||
Comm | 0.022216 | 0.30253 | 0.46162 | 31.8 | 41.03
|
||||
Output | 0.00014228 | 0.00015708 | 0.00017991 | 0.0 | 0.02
|
||||
Modify | 0.0015077 | 0.001891 | 0.0022549 | 0.7 | 0.26
|
||||
Other | | 0.002266 | | | 0.31
|
||||
|
||||
Nlocal: 1000 ave 1263 max 712 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Nghost: 8711.5 ave 9045 max 8325 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 149325 ave 275165 max 77227 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 597299
|
||||
Ave neighs/atom = 149.32475
|
||||
Neighbor list builds = 23
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 3
|
||||
time weight factor: 1
|
||||
initial/final maximal load/proc = 0.81065095 0.60308204
|
||||
initial/final imbalance factor = 1.5281141 1.1368372
|
||||
x cuts: 0 0.28125 0.46875 0.6171875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.788 | 3.909 | 4.194 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
Loop time of 0.574974 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 187834.605 tau/day, 434.802 timesteps/s, 1.739 Matom-step/s
|
||||
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.22579 | 0.30378 | 0.43857 | 15.5 | 52.83
|
||||
Neigh | 0.065619 | 0.099114 | 0.13721 | 8.3 | 17.24
|
||||
Comm | 0.044004 | 0.16804 | 0.24011 | 18.1 | 29.23
|
||||
Output | 0.0001362 | 0.00015185 | 0.00017014 | 0.0 | 0.03
|
||||
Modify | 0.001083 | 0.0017628 | 0.0025897 | 1.4 | 0.31
|
||||
Other | | 0.002125 | | | 0.37
|
||||
|
||||
Nlocal: 1000 ave 1467 max 599 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Nghost: 8613.75 ave 9708 max 7894 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149356 ave 216864 max 107229 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
|
||||
Total # of neighbors = 597424
|
||||
Ave neighs/atom = 149.356
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 3
|
||||
time weight factor: 1
|
||||
initial/final maximal load/proc = 0.62725559 0.55791509
|
||||
initial/final imbalance factor = 1.2472897 1.109407
|
||||
x cuts: 0 0.3046875 0.4453125 0.59863281 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.806 | 3.927 | 4.211 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
Loop time of 0.542284 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 199157.784 tau/day, 461.013 timesteps/s, 1.844 Matom-step/s
|
||||
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.27261 | 0.30921 | 0.36016 | 5.7 | 57.02
|
||||
Neigh | 0.067401 | 0.10933 | 0.15726 | 11.2 | 20.16
|
||||
Comm | 0.098733 | 0.11963 | 0.17136 | 8.7 | 22.06
|
||||
Output | 0.00013971 | 0.00015475 | 0.00017256 | 0.0 | 0.03
|
||||
Modify | 0.00098217 | 0.0017424 | 0.0025707 | 1.6 | 0.32
|
||||
Other | | 0.002205 | | | 0.41
|
||||
|
||||
Nlocal: 1000 ave 1553 max 533 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Nghost: 8745 ave 9835 max 8005 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149124 ave 181946 max 128563 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596497
|
||||
Ave neighs/atom = 149.12425
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
213
examples/balance/log.3Nov23.balance.g++.2
Normal file
213
examples/balance/log.3Nov23.balance.g++.2
Normal file
@ -0,0 +1,213 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom c_1%10
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
timestep 0.001
|
||||
|
||||
run 10000
|
||||
Generated 0 of 0 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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.066 | 3.071 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -29.143179 -1.2407285 2 1.0193906
|
||||
100 25.842512 -29.285247 0.26525204 1.0193906 1.0027701
|
||||
200 26.307268 -29.748808 1.8402984 1.0193906 1.0027701
|
||||
300 26.746717 -30.187064 3.3160966 1.0193906 1.0083102
|
||||
400 26.877952 -30.317954 5.3251792 1.0304709 1.0027701
|
||||
500 26.266471 -29.708192 7.9166641 1.0193906 1.0027701
|
||||
600 26.005495 -29.448014 9.4696736 1.0193906 1.0027701
|
||||
700 26.321835 -29.763442 8.7529756 1.0304709 1.0027701
|
||||
800 26.677822 -30.118375 4.840886 1.0193906 1.0027701
|
||||
900 26.708823 -30.149264 2.8898542 1.0304709 1.0083102
|
||||
1000 26.373337 -29.814704 1.6422658 1.0193906 1.0027701
|
||||
1100 25.893585 -29.335362 0.97146057 1.0304709 1.0027701
|
||||
1200 25.710916 -29.147328 0.80754847 1.0193906 1.0027701
|
||||
1300 25.76291 -29.201881 0.88170364 1.0304709 1.0027701
|
||||
1400 26.080337 -29.52159 1.2169926 1.0304709 1.0083102
|
||||
1500 26.473221 -29.914282 2.3873969 1.0304709 1.0027701
|
||||
1600 26.738055 -30.178413 4.1057361 1.0304709 1.0027701
|
||||
1700 26.589182 -30.030057 6.6930875 1.0304709 1.0083102
|
||||
1800 26.122828 -29.565007 8.897304 1.0304709 1.0027701
|
||||
1900 26.16025 -29.602425 8.4722268 1.0304709 1.0083102
|
||||
2000 26.510754 -29.951778 6.6913672 1.0304709 1.0027701
|
||||
2100 26.732291 -30.172707 4.1328654 1.0193906 1.0083102
|
||||
2200 26.479423 -29.92049 2.3106996 1.0193906 1.0027701
|
||||
2300 26.058035 -29.500247 1.2582222 1.0193906 1.0027701
|
||||
2400 25.732051 -29.175166 0.54231521 1.0304709 1.0083102
|
||||
2500 25.733864 -29.176523 0.66714018 1.0193906 1.0083102
|
||||
2600 25.990734 -29.433139 1.2035223 1.0304709 1.0027701
|
||||
2700 26.383788 -29.82468 2.162696 1.0193906 1.0027701
|
||||
2800 26.679604 -30.120134 3.6992506 1.0193906 1.0083102
|
||||
2900 26.600714 -30.041505 5.7237864 1.0304709 1.0027701
|
||||
3000 26.250766 -29.692594 7.9725502 1.0304709 1.0027701
|
||||
3100 26.121363 -29.563584 8.9373309 1.0193906 1.0027701
|
||||
3200 26.477192 -29.918373 7.1092175 1.0193906 1.0027701
|
||||
3300 26.689536 -30.129977 4.5776139 1.0304709 1.0027701
|
||||
3400 26.586629 -30.026764 2.7417726 1.0304709 1.0027701
|
||||
3500 26.220686 -29.659572 1.6498578 1.0304709 1.0027701
|
||||
3600 25.866231 -29.300814 1.1210814 1.0193906 1.0027701
|
||||
3700 25.659205 -29.142497 0.88115023 1.0193906 1.0027701
|
||||
3800 25.68947 -29.145676 1.4621172 1.0304709 1.0027701
|
||||
3900 25.842813 -29.305171 2.6326543 1.0304709 1.0027701
|
||||
4000 25.919278 -29.470226 4.5283838 1.0304709 1.0027701
|
||||
4100 24.903798 -28.514051 8.027658 1.0304709 1.0027701
|
||||
4200 23.423542 -27.070178 11.619766 1.0304709 1.0083102
|
||||
4300 22.043492 -25.928725 13.445594 1.0304709 1.0083102
|
||||
4400 22.154748 -25.970203 12.572064 1.0304709 1.0027701
|
||||
4500 23.469652 -27.084691 9.6953414 1.0249307 1.0083102
|
||||
4600 23.645224 -27.247805 6.5087935 1.0249307 1.0027701
|
||||
4700 23.449403 -26.921826 3.8388213 1.0249307 1.0027701
|
||||
4800 22.978713 -26.375077 2.2105686 1.0249307 1.0027701
|
||||
4900 22.547461 -25.880668 1.6287577 1.0138504 1.0083102
|
||||
5000 22.34432 -25.632296 1.3146711 1.0304709 1.0083102
|
||||
5100 21.859416 -25.132381 1.4466766 1.0138504 1.0083102
|
||||
5200 21.854255 -25.131546 1.6303448 1.0138504 1.0027701
|
||||
5300 21.425171 -24.876722 2.6133634 1.0027701 1.0027701
|
||||
5400 19.687643 -23.234478 5.4446821 1.0138504 1.0027701
|
||||
5500 18.102224 -21.98985 7.8007647 1.0138504 1.0027701
|
||||
5600 17.402396 -21.218157 8.8854058 1.0138504 1.0027701
|
||||
5700 17.49995 -21.430274 8.8193841 1.0083102 1.0083102
|
||||
5800 18.01284 -21.490424 8.2097589 1.0083102 1.0083102
|
||||
5900 17.565819 -21.169657 7.3645475 1.0027701 1.0027701
|
||||
6000 17.002407 -20.455432 8.0176011 1.0083102 1.0083102
|
||||
6100 17.527412 -20.899213 6.0280989 1.0027701 1.0027701
|
||||
6200 17.068329 -20.522823 5.4665249 1.0027701 1.0027701
|
||||
6300 16.424762 -19.676043 5.1320371 1.0027701 1.0027701
|
||||
6400 16.186199 -19.427212 4.3019107 1.0027701 1.0027701
|
||||
6500 15.691963 -18.890331 3.8910044 1.0027701 1.0027701
|
||||
6600 15.525701 -18.788954 3.5106407 1.0083102 1.0083102
|
||||
6700 15.641437 -18.744896 2.9139189 1.0027701 1.0083102
|
||||
6800 15.656899 -18.774587 2.1876061 1.0138504 1.0027701
|
||||
6900 15.094185 -18.163325 2.3500048 1.0138504 1.0027701
|
||||
7000 14.991269 -18.044483 2.5047107 1.0249307 1.0027701
|
||||
7100 14.727757 -17.740443 2.0066013 1.0138504 1.0027701
|
||||
7200 14.32011 -17.413392 1.5370313 1.0083102 1.0027701
|
||||
7300 14.153835 -17.154266 2.2823938 1.0138504 1.0027701
|
||||
7400 13.644555 -16.662895 2.1522299 1.0083102 1.0083102
|
||||
7500 14.14831 -17.129791 1.5888858 1.0138504 1.0027701
|
||||
7600 13.625238 -16.591406 1.4121129 1.0138504 1.0027701
|
||||
7700 13.471137 -16.441146 1.3192621 1.0193906 1.0083102
|
||||
7800 13.262113 -16.221083 1.516185 1.0083102 1.0027701
|
||||
7900 13.146175 -16.128839 1.6154309 1.0193906 1.0027701
|
||||
8000 13.030735 -15.972746 1.5756469 1.0083102 1.0027701
|
||||
8100 12.742337 -15.790849 1.5660957 1.0138504 1.0027701
|
||||
8200 13.111618 -16.038849 1.4662027 1.0027701 1.0083102
|
||||
8300 12.847359 -15.82086 1.9249118 1.0138504 1.0027701
|
||||
8400 13.136509 -16.066829 1.6715045 1.0138504 1.0027701
|
||||
8500 12.929796 -15.955279 1.1388437 1.0083102 1.0027701
|
||||
8600 13.000263 -15.983556 1.5854841 1.0083102 1.0027701
|
||||
8700 12.524346 -15.443794 1.8406232 1.0083102 1.0027701
|
||||
8800 12.718004 -15.691429 1.4077935 1.0193906 1.0027701
|
||||
8900 12.98278 -15.92931 1.5950893 1.0083102 1.0027701
|
||||
9000 12.444974 -15.506365 1.6085567 1.0249307 1.0027701
|
||||
9100 12.5341 -15.471682 1.6458191 1.0027701 1.0027701
|
||||
9200 12.411742 -15.374927 1.7423964 1.0027701 1.0027701
|
||||
9300 12.613 -15.543866 1.6002664 1.0027701 1.0027701
|
||||
9400 12.315079 -15.231839 1.7207652 1.0138504 1.0027701
|
||||
9500 12.49493 -15.406632 1.5330057 1.0138504 1.0027701
|
||||
9600 12.332602 -15.240282 1.2401605 1.0027701 1.0027701
|
||||
9700 11.894396 -14.794216 1.4072165 1.0083102 1.0027701
|
||||
9800 12.140847 -15.113816 1.6174151 1.0027701 1.0083102
|
||||
9900 12.326936 -15.241095 1.2077951 1.0083102 1.0027701
|
||||
10000 12.212835 -15.106252 1.2704949 1.0083102 1.0027701
|
||||
Loop time of 0.177325 on 2 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 4872405.392 tau/day, 56393.581 timesteps/s, 20.358 Matom-step/s
|
||||
96.7% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.082172 | 0.083041 | 0.08391 | 0.3 | 46.83
|
||||
Neigh | 0.025221 | 0.025625 | 0.026029 | 0.3 | 14.45
|
||||
Comm | 0.022461 | 0.026564 | 0.030666 | 2.5 | 14.98
|
||||
Output | 0.00084416 | 0.00098787 | 0.0011316 | 0.0 | 0.56
|
||||
Modify | 0.024707 | 0.025096 | 0.025485 | 0.2 | 14.15
|
||||
Other | | 0.01601 | | | 9.03
|
||||
|
||||
Nlocal: 180.5 ave 181 max 180 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 38 ave 44 max 32 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 1018.5 ave 1032 max 1005 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 2037
|
||||
Ave neighs/atom = 5.6426593
|
||||
Neighbor list builds = 987
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
213
examples/balance/log.3Nov23.balance.g++.4
Normal file
213
examples/balance/log.3Nov23.balance.g++.4
Normal file
@ -0,0 +1,213 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 2d circle of particles inside a box with LJ walls
|
||||
|
||||
variable b index 0
|
||||
|
||||
variable x index 50
|
||||
variable y index 20
|
||||
variable d index 20
|
||||
variable v index 5
|
||||
variable w index 2
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
boundary f f p
|
||||
|
||||
lattice hex 0.85
|
||||
Lattice spacing in x,y,z = 1.1655347 2.0187654 1.1655347
|
||||
region box block 0 $x 0 $y -0.5 0.5
|
||||
region box block 0 50 0 $y -0.5 0.5
|
||||
region box block 0 50 0 20 -0.5 0.5
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2)
|
||||
region circle sphere 11 6.7735026918962581988 0.0 10
|
||||
create_atoms 1 region circle
|
||||
Created 361 atoms
|
||||
using lattice units in orthogonal box = (0 0 -0.58276737) to (58.276737 40.375308 0.58276737)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 1.0
|
||||
|
||||
velocity all create 0.5 87287 loop geom
|
||||
velocity all set $v $w 0 sum yes
|
||||
velocity all set 5 $w 0 sum yes
|
||||
velocity all set 5 2 0 sum yes
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff 1 1 10.0 1.0 2.5
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5
|
||||
fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5
|
||||
fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5
|
||||
|
||||
comm_style tiled
|
||||
fix 10 all balance 50 0.9 rcb
|
||||
|
||||
#compute 1 all property/atom proc
|
||||
#variable p atom c_1%10
|
||||
#dump 2 all custom 50 tmp.dump id v_p x y z
|
||||
|
||||
#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02
|
||||
#variable colors string # "red green blue yellow white # purple pink orange lime gray"
|
||||
#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors}
|
||||
|
||||
thermo_style custom step temp epair press f_10[3] f_10
|
||||
thermo 100
|
||||
timestep 0.001
|
||||
|
||||
run 10000
|
||||
Generated 0 of 0 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 = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4, bins = 42 29 1
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/2d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.042 | 3.048 | 3.06 Mbytes
|
||||
Step Temp E_pair Press f_10[3] f_10
|
||||
0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316
|
||||
100 25.842512 -29.285247 0.26525204 1.0526316 1.0083102
|
||||
200 26.307268 -29.748808 1.8402984 1.0526316 1.0083102
|
||||
300 26.746717 -30.187064 3.3160966 1.0526316 1.0083102
|
||||
400 26.877952 -30.317954 5.3251792 1.0526316 1.0083102
|
||||
500 26.266471 -29.708192 7.9166641 1.0526316 1.0304709
|
||||
600 26.005495 -29.448014 9.4696736 1.0526316 1.0083102
|
||||
700 26.321835 -29.763442 8.7529756 1.0526316 1.0193906
|
||||
800 26.677822 -30.118375 4.840886 1.0526316 1.0083102
|
||||
900 26.708823 -30.149264 2.8898542 1.0526316 1.0193906
|
||||
1000 26.373337 -29.814704 1.6422658 1.0526316 1.0083102
|
||||
1100 25.893585 -29.335362 0.97146057 1.0526316 1.0083102
|
||||
1200 25.710916 -29.147328 0.80754847 1.0526316 1.0193906
|
||||
1300 25.76291 -29.201881 0.88170364 1.0858726 1.0193906
|
||||
1400 26.080337 -29.52159 1.2169926 1.0526316 1.0083102
|
||||
1500 26.473221 -29.914282 2.3873969 1.0969529 1.0304709
|
||||
1600 26.738055 -30.178413 4.1057361 1.0526316 1.0083102
|
||||
1700 26.589182 -30.030057 6.6930875 1.0526316 1.0193906
|
||||
1800 26.122828 -29.565007 8.897304 1.0526316 1.0083102
|
||||
1900 26.16025 -29.602425 8.4722268 1.0969529 1.0083102
|
||||
2000 26.510754 -29.951778 6.6913672 1.0969529 1.0083102
|
||||
2100 26.732291 -30.172707 4.1328654 1.0526316 1.0304709
|
||||
2200 26.479423 -29.92049 2.3106996 1.0526316 1.0083102
|
||||
2300 26.058035 -29.500247 1.2582222 1.0526316 1.0193906
|
||||
2400 25.732051 -29.175166 0.54231521 1.0526316 1.0304709
|
||||
2500 25.733864 -29.176523 0.66714018 1.0526316 1.0083102
|
||||
2600 25.990734 -29.433139 1.2035223 1.0526316 1.0083102
|
||||
2700 26.383788 -29.82468 2.162696 1.0526316 1.0083102
|
||||
2800 26.679604 -30.120134 3.6992506 1.0526316 1.0304709
|
||||
2900 26.600714 -30.041505 5.7237864 1.0526316 1.0083102
|
||||
3000 26.250766 -29.692594 7.9725502 1.0526316 1.0083102
|
||||
3100 26.121363 -29.563584 8.9373309 1.0526316 1.0083102
|
||||
3200 26.477192 -29.918373 7.1092175 1.0526316 1.0083102
|
||||
3300 26.689536 -30.129977 4.5776139 1.0969529 1.0304709
|
||||
3400 26.586629 -30.026764 2.7417726 1.0969529 1.0083102
|
||||
3500 26.220686 -29.659572 1.6498578 1.0969529 1.0083102
|
||||
3600 25.866231 -29.300814 1.1210814 1.0526316 1.0304709
|
||||
3700 25.659205 -29.142497 0.88115023 1.0526316 1.0083102
|
||||
3800 25.68947 -29.145676 1.4621172 1.0969529 1.0304709
|
||||
3900 25.842813 -29.305171 2.6326543 1.0969529 1.0083102
|
||||
4000 25.919278 -29.470226 4.5283838 1.0969529 1.0083102
|
||||
4100 24.903798 -28.514051 8.027658 1.0526316 1.0083102
|
||||
4200 23.423542 -27.070178 11.619766 1.0858726 1.0193906
|
||||
4300 22.043492 -25.928725 13.445594 1.0858726 1.0083102
|
||||
4400 22.154748 -25.970203 12.572064 1.0415512 1.0083102
|
||||
4500 23.469652 -27.084691 9.6953414 1.0415512 1.0193906
|
||||
4600 23.645224 -27.247805 6.5087935 1.0526316 1.0083102
|
||||
4700 23.449403 -26.921826 3.8388213 1.0415512 1.0193906
|
||||
4800 22.978713 -26.375077 2.2105686 1.0304709 1.0193906
|
||||
4900 22.547461 -25.880668 1.6287577 1.0415512 1.0193906
|
||||
5000 22.34432 -25.632296 1.3146711 1.0415512 1.0083102
|
||||
5100 21.859416 -25.132381 1.4466766 1.0193906 1.0304709
|
||||
5200 21.854255 -25.131546 1.6303448 1.0193906 1.0083102
|
||||
5300 21.425171 -24.876722 2.6133634 1.0193906 1.0193906
|
||||
5400 19.687643 -23.234478 5.4446821 1.0193906 1.0193906
|
||||
5500 18.102224 -21.98985 7.8007647 1.0193906 1.0083102
|
||||
5600 17.402396 -21.218157 8.8854058 1.0193906 1.0083102
|
||||
5700 17.49995 -21.430274 8.8193838 1.0193906 1.0083102
|
||||
5800 18.012839 -21.490423 8.2097596 1.0083102 1.0083102
|
||||
5900 17.565818 -21.169657 7.3645466 1.0304709 1.0083102
|
||||
6000 17.00239 -20.455416 8.0176192 1.0304709 1.0193906
|
||||
6100 17.527455 -20.899259 6.0280748 1.0193906 1.0083102
|
||||
6200 17.068393 -20.522944 5.4664014 1.0083102 1.0083102
|
||||
6300 16.424576 -19.675908 5.13206 1.0083102 1.0193906
|
||||
6400 16.18682 -19.428005 4.2994462 1.0083102 1.0083102
|
||||
6500 15.692498 -18.890361 3.8912337 1.0193906 1.0083102
|
||||
6600 15.543565 -18.808306 3.4752832 1.0637119 1.0083102
|
||||
6700 15.657432 -18.758221 2.9143187 1.0415512 1.0083102
|
||||
6800 15.730059 -18.834511 2.1741976 1.0193906 1.0083102
|
||||
6900 14.954711 -18.033715 2.4588698 1.0415512 1.0083102
|
||||
7000 15.332203 -18.367577 2.1869698 1.0415512 1.0193906
|
||||
7100 14.54279 -17.554326 2.1617263 1.0304709 1.0193906
|
||||
7200 14.485747 -17.494113 1.362177 1.0193906 1.0193906
|
||||
7300 14.266906 -17.269915 1.6961885 1.0193906 1.0083102
|
||||
7400 13.635947 -16.654801 2.1133026 1.0193906 1.0193906
|
||||
7500 14.029933 -17.022405 1.6716246 1.0193906 1.0083102
|
||||
7600 14.119782 -17.107927 1.516669 1.0304709 1.0083102
|
||||
7700 14.0984 -17.079131 1.6226374 1.0193906 1.0193906
|
||||
7800 13.895083 -16.873848 1.6965546 1.0083102 1.0193906
|
||||
7900 13.55953 -16.536866 1.9893454 1.0193906 1.0083102
|
||||
8000 13.649101 -16.633977 1.4873767 1.0526316 1.0083102
|
||||
8100 13.534848 -16.5239 1.5030254 1.0304709 1.0083102
|
||||
8200 13.039311 -16.021896 1.9003186 1.0083102 1.0083102
|
||||
8300 13.212394 -16.15257 1.6325076 1.0304709 1.0083102
|
||||
8400 12.719582 -15.761108 1.7061831 1.0193906 1.0193906
|
||||
8500 12.954096 -15.962673 1.2631089 1.0193906 1.0193906
|
||||
8600 12.583443 -15.65611 1.3899368 1.0083102 1.0083102
|
||||
8700 12.678764 -15.710348 1.0530056 1.0304709 1.0083102
|
||||
8800 12.740618 -15.660427 1.5864512 1.0193906 1.0083102
|
||||
8900 12.249135 -15.232792 1.624414 1.0304709 1.0193906
|
||||
9000 12.500318 -15.426035 1.1440223 1.0193906 1.0083102
|
||||
9100 12.322373 -15.221333 1.5141173 1.0193906 1.0083102
|
||||
9200 12.259837 -15.16384 1.4848297 1.0193906 1.0083102
|
||||
9300 11.928997 -14.955513 1.3933259 1.0193906 1.0083102
|
||||
9400 12.08076 -14.972026 1.6436388 1.0415512 1.0083102
|
||||
9500 12.059618 -14.952921 1.6617096 1.0083102 1.0304709
|
||||
9600 11.840796 -14.759488 1.6735572 1.0304709 1.0083102
|
||||
9700 11.781829 -14.678411 1.6633417 1.0083102 1.0083102
|
||||
9800 11.947375 -14.931443 1.6695696 1.0083102 1.0193906
|
||||
9900 12.031986 -14.904841 0.97065132 1.0193906 1.0083102
|
||||
10000 11.564772 -14.48025 1.627038 1.0304709 1.0083102
|
||||
Loop time of 0.161375 on 4 procs for 10000 steps with 361 atoms
|
||||
|
||||
Performance: 5353997.284 tau/day, 61967.561 timesteps/s, 22.370 Matom-step/s
|
||||
86.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.04238 | 0.045072 | 0.04897 | 1.3 | 27.93
|
||||
Neigh | 0.01265 | 0.013679 | 0.014709 | 0.6 | 8.48
|
||||
Comm | 0.043614 | 0.054438 | 0.062719 | 3.0 | 33.73
|
||||
Output | 0.00097457 | 0.0010711 | 0.0012879 | 0.4 | 0.66
|
||||
Modify | 0.022286 | 0.022773 | 0.023314 | 0.3 | 14.11
|
||||
Other | | 0.02434 | | | 15.08
|
||||
|
||||
Nlocal: 90.25 ave 91 max 89 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Nghost: 42.75 ave 70 max 26 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Neighs: 492.5 ave 588 max 427 min
|
||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1970
|
||||
Ave neighs/atom = 5.4570637
|
||||
Neighbor list builds = 1087
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
116
examples/balance/log.3Nov23.balance.group.dynamic.g++.2
Normal file
116
examples/balance/log.3Nov23.balance.group.dynamic.g++.2
Normal file
@ -0,0 +1,116 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
rebalancing time: 0.001 seconds
|
||||
iteration count = 1
|
||||
group weights: fast=1 slow=1
|
||||
initial/final maximal load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.434 | 4.625 | 4.816 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
Loop time of 0.925475 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 116696.804 tau/day, 270.131 timesteps/s, 1.081 Matom-step/s
|
||||
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.49759 | 0.59065 | 0.68371 | 12.1 | 63.82
|
||||
Neigh | 0.20391 | 0.21106 | 0.21821 | 1.6 | 22.81
|
||||
Comm | 0.016226 | 0.11642 | 0.21661 | 29.4 | 12.58
|
||||
Output | 0.00014767 | 0.00016136 | 0.00017504 | 0.0 | 0.02
|
||||
Modify | 0.0049562 | 0.0049875 | 0.0050188 | 0.0 | 0.54
|
||||
Other | | 0.002194 | | | 0.24
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10441 ave 10457 max 10425 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 349156 max 247508 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
116
examples/balance/log.3Nov23.balance.group.dynamic.g++.4
Normal file
116
examples/balance/log.3Nov23.balance.group.dynamic.g++.4
Normal file
@ -0,0 +1,116 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 2
|
||||
group weights: fast=1 slow=1
|
||||
initial/final maximal load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor}
|
||||
fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.567 | 3.949 | 4.33 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
Loop time of 0.805708 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 134043.547 tau/day, 310.286 timesteps/s, 1.241 Matom-step/s
|
||||
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.14028 | 0.36957 | 0.61955 | 31.5 | 45.87
|
||||
Neigh | 0.11839 | 0.13333 | 0.14552 | 3.2 | 16.55
|
||||
Comm | 0.034173 | 0.29629 | 0.5404 | 37.3 | 36.77
|
||||
Output | 0.00016223 | 0.00017113 | 0.00019287 | 0.0 | 0.02
|
||||
Modify | 0.0041243 | 0.0042239 | 0.0043322 | 0.1 | 0.52
|
||||
Other | | 0.002124 | | | 0.26
|
||||
|
||||
Nlocal: 1000 ave 1001 max 999 min
|
||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||
Nghost: 8727 ave 8761 max 8674 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Neighs: 149349 ave 260848 max 51191 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 597396
|
||||
Ave neighs/atom = 149.349
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
160
examples/balance/log.3Nov23.balance.group.static.g++.2
Normal file
160
examples/balance/log.3Nov23.balance.group.static.g++.2
Normal file
@ -0,0 +1,160 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
balance 1.0 shift x 5 1.1 # out unweighted.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
rebalancing time: 0.001 seconds
|
||||
iteration count = 1
|
||||
initial/final maximal load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 0
|
||||
initial/final maximal load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
variable weight atom (type==1)*1.0+(type==2)*v_factor
|
||||
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 1
|
||||
weight variable: weight
|
||||
initial/final maximal load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 0
|
||||
initial/final maximal load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 1
|
||||
group weights: fast=1 slow=1
|
||||
initial/final maximal load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
Loop time of 1.07049 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 100888.200 tau/day, 233.537 timesteps/s, 934.150 katom-step/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.55726 | 0.68002 | 0.80278 | 14.9 | 63.52
|
||||
Neigh | 0.21838 | 0.23004 | 0.2417 | 2.4 | 21.49
|
||||
Comm | 0.01941 | 0.15387 | 0.28832 | 34.3 | 14.37
|
||||
Output | 0.00017519 | 0.00021161 | 0.00024802 | 0.0 | 0.02
|
||||
Modify | 0.0036966 | 0.0037375 | 0.0037784 | 0.1 | 0.35
|
||||
Other | | 0.002623 | | | 0.25
|
||||
|
||||
Nlocal: 2000 ave 2051 max 1949 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10443 ave 10506 max 10380 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 363449 max 233215 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 24
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
160
examples/balance/log.3Nov23.balance.group.static.g++.4
Normal file
160
examples/balance/log.3Nov23.balance.group.static.g++.4
Normal file
@ -0,0 +1,160 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
balance 1.0 shift x 5 1.1 # out unweighted.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 2
|
||||
initial/final maximal load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 0
|
||||
initial/final maximal load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.75 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
variable weight atom (type==1)*1.0+(type==2)*v_factor
|
||||
balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 2
|
||||
weight variable: weight
|
||||
initial/final maximal load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
balance 1.0 x uniform
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 0
|
||||
initial/final maximal load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.75 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt
|
||||
balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 2
|
||||
group weights: fast=1 slow=1
|
||||
initial/final maximal load/proc = 1200 1200
|
||||
initial/final imbalance factor = 1.2 1.2
|
||||
x cuts: 0 0.25 0.5 0.6875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.713 | 4.19 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 0.927365 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 116459.057 tau/day, 269.581 timesteps/s, 1.078 Matom-step/s
|
||||
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.24625 | 0.41858 | 0.73449 | 30.7 | 45.14
|
||||
Neigh | 0.10809 | 0.14016 | 0.16724 | 6.7 | 15.11
|
||||
Comm | 0.025406 | 0.36335 | 0.55279 | 34.1 | 39.18
|
||||
Output | 0.00017675 | 0.00019894 | 0.00022697 | 0.0 | 0.02
|
||||
Modify | 0.0016956 | 0.0023554 | 0.0031138 | 1.1 | 0.25
|
||||
Other | | 0.002723 | | | 0.29
|
||||
|
||||
Nlocal: 1000 ave 1263 max 712 min
|
||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
||||
Nghost: 8711.5 ave 9045 max 8325 min
|
||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||
Neighs: 149325 ave 275165 max 77227 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 597299
|
||||
Ave neighs/atom = 149.32475
|
||||
Neighbor list builds = 23
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
120
examples/balance/log.3Nov23.balance.kspace.g++.2
Normal file
120
examples/balance/log.3Nov23.balance.kspace.g++.2
Normal file
@ -0,0 +1,120 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
#atom_style charge
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
#set type 1:2 charge 0.0
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/long/coul/long long off 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
kspace_style pppm/disp 1.0e-4
|
||||
kspace_modify gewald/disp 0.1
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
fix 0 all balance 20 1.0 shift x 5 1.0 weight group 2 fast 1.0 slow 2.0 weight time 0.66
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
PPPMDisp initialization ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Dispersion G vector (1/distance)= 0.1
|
||||
Dispersion grid = 2 2 2
|
||||
Dispersion stencil order = 5
|
||||
Dispersion estimated absolute RMS force accuracy = 1.0125082
|
||||
Dispersion estimated relative force accuracy = 1.0125082
|
||||
using double precision FFTW3
|
||||
3d grid and FFT values/proc = 294 4
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/long/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.847 | 5.016 | 5.184 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 52.148338 0 53.647963 94.09503 4738.2137
|
||||
50 17.747599 42.836975 0 69.451719 143.44398 4738.2137
|
||||
100 9.0390947 49.78615 0 63.341402 117.79296 4738.2137
|
||||
150 13.456072 47.810527 0 67.989589 140.52068 4738.2137
|
||||
200 11.358932 52.542448 0 69.576586 142.87196 4738.2137
|
||||
250 13.204593 48.601438 0 68.403376 134.97484 4738.2137
|
||||
300 12.062011 50.642183 0 68.730677 133.27085 4738.2137
|
||||
350 14.102561 50.203717 0 71.35227 143.56297 4738.2137
|
||||
400 12.040871 50.230441 0 68.287232 132.11937 4738.2137
|
||||
450 13.381968 51.111601 0 71.179535 144.53303 4738.2137
|
||||
500 12.899157 50.248902 0 69.5928 136.59639 4738.2137
|
||||
Loop time of 3.74212 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 57721.346 tau/day, 133.614 timesteps/s, 534.457 katom-step/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.6146 | 1.7284 | 1.8423 | 8.7 | 46.19
|
||||
Kspace | 0.56305 | 0.61569 | 0.66833 | 6.7 | 16.45
|
||||
Neigh | 1.2338 | 1.3029 | 1.372 | 6.1 | 34.82
|
||||
Comm | 0.059727 | 0.067883 | 0.076039 | 3.1 | 1.81
|
||||
Output | 0.00031007 | 0.00033894 | 0.0003678 | 0.0 | 0.01
|
||||
Modify | 0.020232 | 0.020653 | 0.021073 | 0.3 | 0.55
|
||||
Other | | 0.006259 | | | 0.17
|
||||
|
||||
Nlocal: 2000 ave 2314 max 1686 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 9546 ave 9663 max 9429 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 254558 ave 277593 max 231523 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 509116
|
||||
Ave neighs/atom = 127.279
|
||||
Neighbor list builds = 124
|
||||
Dangerous builds = 97
|
||||
Total wall time: 0:00:03
|
||||
120
examples/balance/log.3Nov23.balance.kspace.g++.4
Normal file
120
examples/balance/log.3Nov23.balance.kspace.g++.4
Normal file
@ -0,0 +1,120 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
#atom_style charge
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
#set type 1:2 charge 0.0
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/long/coul/long long off 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
kspace_style pppm/disp 1.0e-4
|
||||
kspace_modify gewald/disp 0.1
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
fix 0 all balance 20 1.0 shift x 5 1.0 weight group 2 fast 1.0 slow 2.0 weight time 0.66
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
PPPMDisp initialization ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Dispersion G vector (1/distance)= 0.1
|
||||
Dispersion grid = 2 2 2
|
||||
Dispersion stencil order = 5
|
||||
Dispersion estimated absolute RMS force accuracy = 1.0125082
|
||||
Dispersion estimated relative force accuracy = 1.0125082
|
||||
using double precision FFTW3
|
||||
3d grid and FFT values/proc = 294 4
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/long/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.293 | 4.424 | 4.655 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 52.148338 0 53.647963 94.09503 4738.2137
|
||||
50 17.850656 42.620113 0 69.389403 142.80556 4738.2137
|
||||
100 9.4607189 49.700118 0 63.887649 117.51739 4738.2137
|
||||
150 13.992056 47.731988 0 68.714825 140.56926 4738.2137
|
||||
200 11.617635 52.509395 0 69.931491 142.6933 4738.2137
|
||||
250 13.536262 48.330072 0 68.629389 133.91619 4738.2137
|
||||
300 12.620066 50.328874 0 69.25424 132.46908 4738.2137
|
||||
350 14.514428 50.102816 0 71.869016 143.37224 4738.2137
|
||||
400 12.348652 49.810405 0 68.328752 130.3274 4738.2137
|
||||
450 13.800185 50.987433 0 71.682536 144.38181 4738.2137
|
||||
500 13.255019 50.64398 0 70.521538 138.24387 4738.2137
|
||||
Loop time of 3.81152 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 56670.269 tau/day, 131.181 timesteps/s, 524.725 katom-step/s
|
||||
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.55832 | 1.1319 | 1.6826 | 48.2 | 29.70
|
||||
Kspace | 0.40554 | 1.6212 | 2.7162 | 80.5 | 42.53
|
||||
Neigh | 0.25726 | 0.85075 | 1.6088 | 63.7 | 22.32
|
||||
Comm | 0.079895 | 0.17554 | 0.24986 | 17.5 | 4.61
|
||||
Output | 0.00035922 | 0.00041828 | 0.00044719 | 0.0 | 0.01
|
||||
Modify | 0.02199 | 0.024073 | 0.026861 | 1.3 | 0.63
|
||||
Other | | 0.007582 | | | 0.20
|
||||
|
||||
Nlocal: 1000 ave 1995 max 227 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 7601 ave 9326 max 5900 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 127284 ave 212972 max 45553 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 509136
|
||||
Ave neighs/atom = 127.284
|
||||
Neighbor list builds = 124
|
||||
Dangerous builds = 97
|
||||
Total wall time: 0:00:03
|
||||
235
examples/balance/log.3Nov23.balance.neigh.dynamic.g++.2
Normal file
235
examples/balance/log.3Nov23.balance.neigh.dynamic.g++.2
Normal file
@ -0,0 +1,235 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.8 weight store WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mp4 c_p type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.75 | 4.941 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 2.06018 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 104845.132 tau/day, 242.697 timesteps/s, 970.788 katom-step/s
|
||||
99.6% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2219 | 1.3634 | 1.505 | 12.1 | 66.18
|
||||
Neigh | 0.49695 | 0.4983 | 0.49965 | 0.2 | 24.19
|
||||
Comm | 0.041095 | 0.18389 | 0.32669 | 33.3 | 8.93
|
||||
Output | 0.00032321 | 0.00035487 | 0.00038653 | 0.0 | 0.02
|
||||
Modify | 0.0084967 | 0.0087312 | 0.0089658 | 0.3 | 0.42
|
||||
Other | | 0.005469 | | | 0.27
|
||||
|
||||
Nlocal: 2000 ave 2056 max 1944 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10457.5 ave 10508 max 10407 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 333007 max 263132 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.03475
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
Loop time of 2.04735 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 105502.372 tau/day, 244.218 timesteps/s, 976.874 katom-step/s
|
||||
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2217 | 1.3603 | 1.4989 | 11.9 | 66.44
|
||||
Neigh | 0.49705 | 0.49793 | 0.49882 | 0.1 | 24.32
|
||||
Comm | 0.036988 | 0.17466 | 0.31233 | 32.9 | 8.53
|
||||
Output | 0.00031921 | 0.00035316 | 0.00038711 | 0.0 | 0.02
|
||||
Modify | 0.0084606 | 0.0086808 | 0.0089009 | 0.2 | 0.42
|
||||
Other | | 0.005397 | | | 0.26
|
||||
|
||||
Nlocal: 2000 ave 2049 max 1951 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10389 ave 10436 max 10342 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 335987 max 265684 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.41775
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137
|
||||
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
|
||||
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
|
||||
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
|
||||
1450 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
Loop time of 2.06014 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 104847.028 tau/day, 242.701 timesteps/s, 970.806 katom-step/s
|
||||
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2169 | 1.3632 | 1.5094 | 12.5 | 66.17
|
||||
Neigh | 0.49211 | 0.49613 | 0.50014 | 0.6 | 24.08
|
||||
Comm | 0.03623 | 0.18643 | 0.33662 | 34.8 | 9.05
|
||||
Output | 0.00030992 | 0.00034406 | 0.00037821 | 0.0 | 0.02
|
||||
Modify | 0.0085349 | 0.0086823 | 0.0088298 | 0.2 | 0.42
|
||||
Other | | 0.005411 | | | 0.26
|
||||
|
||||
Nlocal: 2000 ave 2034 max 1966 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10386 ave 10936 max 9836 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 302958 ave 337188 max 268729 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 605917
|
||||
Ave neighs/atom = 151.47925
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.758 | 4.945 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137
|
||||
1550 0.53713593 -6.2504069 0 -5.4449044 -1.764709 4738.2137
|
||||
1600 0.54679556 -6.2646482 0 -5.4446599 -1.8115775 4738.2137
|
||||
1650 0.53806577 -6.2519006 0 -5.4450037 -1.7409142 4738.2137
|
||||
1700 0.5347951 -6.2468962 0 -5.4449041 -1.7162331 4738.2137
|
||||
1750 0.53714568 -6.2506577 0 -5.4451406 -1.7340499 4738.2137
|
||||
1800 0.52749839 -6.2358664 0 -5.4448167 -1.6874961 4738.2137
|
||||
1850 0.54585956 -6.2629394 0 -5.4443547 -1.7758764 4738.2137
|
||||
1900 0.53010831 -6.2387561 0 -5.4437925 -1.6381825 4738.2137
|
||||
1950 0.54288557 -6.2583073 0 -5.4441826 -1.7368524 4738.2137
|
||||
2000 0.52765923 -6.2348572 0 -5.4435663 -1.5588839 4738.2137
|
||||
Loop time of 2.11629 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 102065.604 tau/day, 236.263 timesteps/s, 945.052 katom-step/s
|
||||
99.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.2677 | 1.4112 | 1.5546 | 12.1 | 66.68
|
||||
Neigh | 0.50555 | 0.50815 | 0.51076 | 0.4 | 24.01
|
||||
Comm | 0.036017 | 0.18186 | 0.3277 | 34.2 | 8.59
|
||||
Output | 0.00034146 | 0.00036996 | 0.00039846 | 0.0 | 0.02
|
||||
Modify | 0.0089519 | 0.0090956 | 0.0092392 | 0.2 | 0.43
|
||||
Other | | 0.005624 | | | 0.27
|
||||
|
||||
Nlocal: 2000 ave 2031 max 1969 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10334 ave 10921 max 9747 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 303988 ave 338808 max 269168 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 607976
|
||||
Ave neighs/atom = 151.994
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:08
|
||||
235
examples/balance/log.3Nov23.balance.neigh.dynamic.g++.4
Normal file
235
examples/balance/log.3Nov23.balance.neigh.dynamic.g++.4
Normal file
@ -0,0 +1,235 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.8 weight store WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mp4 c_p type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.692 | 4.073 | 4.455 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 1.55023 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 139333.812 tau/day, 322.532 timesteps/s, 1.290 Matom-step/s
|
||||
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.71992 | 0.87383 | 0.98696 | 11.0 | 56.37
|
||||
Neigh | 0.21071 | 0.30874 | 0.44041 | 17.8 | 19.92
|
||||
Comm | 0.32187 | 0.35451 | 0.38467 | 4.4 | 22.87
|
||||
Output | 0.00037371 | 0.00042 | 0.00044758 | 0.0 | 0.03
|
||||
Modify | 0.0049391 | 0.0063638 | 0.0082893 | 1.8 | 0.41
|
||||
Other | | 0.006361 | | | 0.41
|
||||
|
||||
Nlocal: 1000 ave 1549 max 605 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8755 ave 9851 max 8071 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149308 ave 164554 max 128538 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.30775
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.099 | 4.288 | 4.477 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 1.67278 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 129126.174 tau/day, 298.903 timesteps/s, 1.196 Matom-step/s
|
||||
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.84049 | 0.96125 | 1.0434 | 8.0 | 57.46
|
||||
Neigh | 0.23438 | 0.35614 | 0.5167 | 20.4 | 21.29
|
||||
Comm | 0.28073 | 0.34108 | 0.41025 | 9.1 | 20.39
|
||||
Output | 0.00039366 | 0.00043302 | 0.00046464 | 0.0 | 0.03
|
||||
Modify | 0.0050479 | 0.006849 | 0.0091921 | 2.2 | 0.41
|
||||
Other | | 0.007028 | | | 0.42
|
||||
|
||||
Nlocal: 1000 ave 1569 max 595 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8715.25 ave 9779 max 8018 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150170 ave 163282 max 132114 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 600678
|
||||
Ave neighs/atom = 150.1695
|
||||
Neighbor list builds = 53
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.099 | 4.288 | 4.477 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
|
||||
1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
|
||||
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
|
||||
1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
|
||||
Loop time of 1.66639 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 129621.198 tau/day, 300.049 timesteps/s, 1.200 Matom-step/s
|
||||
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.8486 | 0.96611 | 1.1004 | 9.8 | 57.98
|
||||
Neigh | 0.22624 | 0.34016 | 0.49564 | 19.9 | 20.41
|
||||
Comm | 0.3065 | 0.34614 | 0.41937 | 7.4 | 20.77
|
||||
Output | 0.00040364 | 0.00043928 | 0.00051275 | 0.0 | 0.03
|
||||
Modify | 0.0049921 | 0.0067008 | 0.008971 | 2.1 | 0.40
|
||||
Other | | 0.00684 | | | 0.41
|
||||
|
||||
Nlocal: 1000 ave 1543 max 605 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8704.5 ave 9803 max 7983 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150494 ave 166334 max 129306 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 601974
|
||||
Ave neighs/atom = 150.4935
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.099 | 4.288 | 4.477 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
|
||||
1550 0.55327018 -6.2750126 0 -5.4453148 -1.9506585 4738.2137
|
||||
1600 0.54419004 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
|
||||
1650 0.54710034 -6.2661938 0 -5.4457484 -1.8882763 4738.2137
|
||||
1700 0.53665691 -6.2504958 0 -5.4457117 -1.8068009 4738.2137
|
||||
1750 0.5486471 -6.2681127 0 -5.4453478 -1.8662656 4738.2137
|
||||
1800 0.54476222 -6.2615086 0 -5.4445695 -1.8352838 4738.2137
|
||||
1850 0.54143048 -6.2555517 0 -5.443609 -1.8005726 4738.2137
|
||||
1900 0.53992511 -6.254136 0 -5.4444508 -1.7768715 4738.2137
|
||||
1950 0.54665895 -6.2640958 0 -5.4443124 -1.7946993 4738.2137
|
||||
2000 0.5455751 -6.2625337 0 -5.4443756 -1.8072242 4738.2137
|
||||
Loop time of 1.69092 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 127741.463 tau/day, 295.698 timesteps/s, 1.183 Matom-step/s
|
||||
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.85108 | 0.9612 | 1.0789 | 9.0 | 56.85
|
||||
Neigh | 0.2452 | 0.37468 | 0.5456 | 20.7 | 22.16
|
||||
Comm | 0.27839 | 0.34103 | 0.42333 | 9.0 | 20.17
|
||||
Output | 0.00038835 | 0.00042678 | 0.00046578 | 0.0 | 0.03
|
||||
Modify | 0.0049259 | 0.0067032 | 0.0090783 | 2.2 | 0.40
|
||||
Other | | 0.006874 | | | 0.41
|
||||
|
||||
Nlocal: 1000 ave 1539 max 607 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8677 ave 9837 max 7981 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Neighs: 151655 ave 168263 max 129443 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 606619
|
||||
Ave neighs/atom = 151.65475
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:06
|
||||
146
examples/balance/log.3Nov23.balance.neigh.rcb.g++.2
Normal file
146
examples/balance/log.3Nov23.balance.neigh.rcb.g++.2
Normal file
@ -0,0 +1,146 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
comm_style tiled
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.329 | 4.52 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
Loop time of 0.963489 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 112092.660 tau/day, 259.474 timesteps/s, 1.038 Matom-step/s
|
||||
97.7% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.64566 | 0.66162 | 0.67758 | 2.0 | 68.67
|
||||
Neigh | 0.23969 | 0.24019 | 0.24069 | 0.1 | 24.93
|
||||
Comm | 0.037375 | 0.052867 | 0.068358 | 6.7 | 5.49
|
||||
Output | 0.0001635 | 0.00017861 | 0.00019372 | 0.0 | 0.02
|
||||
Modify | 0.0055964 | 0.0056409 | 0.0056853 | 0.1 | 0.59
|
||||
Other | | 0.002991 | | | 0.31
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10412.5 ave 10414 max 10411 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298332 ave 299797 max 296867 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596664
|
||||
Ave neighs/atom = 149.166
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.932 | 4.933 | 4.933 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 0.986357 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 109493.776 tau/day, 253.458 timesteps/s, 1.014 Matom-step/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.68342 | 0.68352 | 0.68362 | 0.0 | 69.30
|
||||
Neigh | 0.25726 | 0.25795 | 0.25864 | 0.1 | 26.15
|
||||
Comm | 0.035415 | 0.036212 | 0.037009 | 0.4 | 3.67
|
||||
Output | 0.00016727 | 0.00018288 | 0.00019849 | 0.0 | 0.02
|
||||
Modify | 0.0054242 | 0.005429 | 0.0054338 | 0.0 | 0.55
|
||||
Other | | 0.003066 | | | 0.31
|
||||
|
||||
Nlocal: 2000 ave 2000 max 2000 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 10466.5 ave 10470 max 10463 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 349236 max 246903 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.03475
|
||||
Neighbor list builds = 26
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:02
|
||||
146
examples/balance/log.3Nov23.balance.neigh.rcb.g++.4
Normal file
146
examples/balance/log.3Nov23.balance.neigh.rcb.g++.4
Normal file
@ -0,0 +1,146 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
comm_style tiled
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.91 | 3.917 | 3.922 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
Loop time of 0.645151 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 167402.554 tau/day, 387.506 timesteps/s, 1.550 Matom-step/s
|
||||
91.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.3352 | 0.38659 | 0.42758 | 6.0 | 59.92
|
||||
Neigh | 0.13107 | 0.13776 | 0.14056 | 1.0 | 21.35
|
||||
Comm | 0.063456 | 0.11053 | 0.16553 | 12.0 | 17.13
|
||||
Output | 0.00016405 | 0.0001788 | 0.00020664 | 0.0 | 0.03
|
||||
Modify | 0.0040404 | 0.0040928 | 0.0041638 | 0.1 | 0.63
|
||||
Other | | 0.005999 | | | 0.93
|
||||
|
||||
Nlocal: 1000 ave 1005 max 996 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 7674 ave 7679 max 7670 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Neighs: 149349 ave 149991 max 147960 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||
|
||||
Total # of neighbors = 597396
|
||||
Ave neighs/atom = 149.349
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.924 | 4.007 | 4.081 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 0.747007 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 144577.053 tau/day, 334.669 timesteps/s, 1.339 Matom-step/s
|
||||
92.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.42386 | 0.45917 | 0.50489 | 4.3 | 61.47
|
||||
Neigh | 0.1603 | 0.16404 | 0.17229 | 1.2 | 21.96
|
||||
Comm | 0.062076 | 0.11618 | 0.1553 | 10.0 | 15.55
|
||||
Output | 0.00016524 | 0.00018611 | 0.00022092 | 0.0 | 0.02
|
||||
Modify | 0.0041562 | 0.0042306 | 0.0043824 | 0.1 | 0.57
|
||||
Other | | 0.003202 | | | 0.43
|
||||
|
||||
Nlocal: 1000 ave 1005 max 994 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 7675.75 ave 7703 max 7648 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 149308 ave 173909 max 124842 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.30775
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:01
|
||||
229
examples/balance/log.3Nov23.balance.neigh.static.g++.2
Normal file
229
examples/balance/log.3Nov23.balance.neigh.static.g++.2
Normal file
@ -0,0 +1,229 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
|
||||
rebalancing time: 0.001 seconds
|
||||
iteration count = 1
|
||||
neighbor weight factor: 0.8
|
||||
initial/final maximal load/proc = 2000 2000
|
||||
initial/final imbalance factor = 1 1
|
||||
x cuts: 0 0.5 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250 post no
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
Loop time of 1.05477 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 10
|
||||
neighbor weight factor: 0.8
|
||||
initial/final maximal load/proc = 290759.2 262122.75
|
||||
initial/final imbalance factor = 1.1098226 1.0005178
|
||||
x cuts: 0 0.45166016 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.305 | 4.492 | 4.68 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
Loop time of 0.990985 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 10
|
||||
neighbor weight factor: 0.8
|
||||
initial/final maximal load/proc = 296648 269015.55
|
||||
initial/final imbalance factor = 1.1064199 1.0033581
|
||||
x cuts: 0 0.50146055 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
|
||||
Loop time of 1.1232 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 10
|
||||
neighbor weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final maximal load/proc = 104.46537 103.82382
|
||||
initial/final imbalance factor = 1.0069898 1.0008056
|
||||
x cuts: 0 0.50292112 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
|
||||
Loop time of 1.15642 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 93391.614 tau/day, 216.184 timesteps/s, 864.737 katom-step/s
|
||||
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.52315 | 0.69442 | 0.86569 | 20.6 | 60.05
|
||||
Neigh | 0.22259 | 0.24411 | 0.26564 | 4.4 | 21.11
|
||||
Comm | 0.018326 | 0.21127 | 0.40421 | 42.0 | 18.27
|
||||
Output | 0.00016238 | 0.00017728 | 0.00019218 | 0.0 | 0.02
|
||||
Modify | 0.0035271 | 0.0037599 | 0.0039926 | 0.4 | 0.33
|
||||
Other | | 0.002682 | | | 0.23
|
||||
|
||||
Nlocal: 2000 ave 2089 max 1911 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10407.5 ave 10557 max 10258 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 374828 max 226843 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.41775
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 10
|
||||
neighbor weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final maximal load/proc = 106.04939 103.43902
|
||||
initial/final imbalance factor = 1.027399 1.0021098
|
||||
x cuts: 0 0.49751864 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134
|
||||
Loop time of 1.11479 on 2 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 96878.885 tau/day, 224.257 timesteps/s, 897.027 katom-step/s
|
||||
99.3% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.56649 | 0.69611 | 0.82573 | 15.5 | 62.44
|
||||
Neigh | 0.22969 | 0.24504 | 0.26039 | 3.1 | 21.98
|
||||
Comm | 0.021834 | 0.1669 | 0.31197 | 35.5 | 14.97
|
||||
Output | 0.00016211 | 0.00017676 | 0.00019141 | 0.0 | 0.02
|
||||
Modify | 0.0037327 | 0.0038431 | 0.0039535 | 0.2 | 0.34
|
||||
Other | | 0.002725 | | | 0.24
|
||||
|
||||
Nlocal: 2000 ave 2037 max 1963 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10391 ave 10488 max 10294 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 301104 ave 358020 max 244187 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 602207
|
||||
Ave neighs/atom = 150.55175
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:05
|
||||
229
examples/balance/log.3Nov23.balance.neigh.static.g++.4
Normal file
229
examples/balance/log.3Nov23.balance.neigh.static.g++.4
Normal file
@ -0,0 +1,229 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
variable factor index 1.0
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65)
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 3
|
||||
neighbor weight factor: 0.8
|
||||
initial/final maximal load/proc = 1200 1000
|
||||
initial/final imbalance factor = 1.2 1
|
||||
x cuts: 0 0.25 0.5 0.71875 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 250 post no
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.803 | 4.19 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
Loop time of 0.924459 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 10
|
||||
neighbor weight factor: 0.8
|
||||
initial/final maximal load/proc = 220132 125739.5
|
||||
initial/final imbalance factor = 1.7583309 1.0043594
|
||||
x cuts: 0 0.30444336 0.45092773 0.62667847 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.816 | 4 | 4.194 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
Loop time of 0.82011 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 10
|
||||
neighbor weight factor: 0.8
|
||||
initial/final maximal load/proc = 147108.8 128929.14
|
||||
initial/final imbalance factor = 1.1448665 1.0033843
|
||||
x cuts: 0 0.30487251 0.44992638 0.59526989 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250 post no
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.833 | 4.019 | 4.211 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
Loop time of 0.806894 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 10
|
||||
neighbor weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final maximal load/proc = 91.655582 81.113803
|
||||
initial/final imbalance factor = 1.1338813 1.0034678
|
||||
x cuts: 0 0.31096364 0.44921811 0.58717948 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.834 | 4.019 | 4.211 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
|
||||
Loop time of 0.838671 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 128775.136 tau/day, 298.091 timesteps/s, 1.192 Matom-step/s
|
||||
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.4301 | 0.47576 | 0.50889 | 4.2 | 56.73
|
||||
Neigh | 0.095175 | 0.16382 | 0.25893 | 17.5 | 19.53
|
||||
Comm | 0.06374 | 0.19306 | 0.30768 | 22.3 | 23.02
|
||||
Output | 0.00018141 | 0.0002071 | 0.00022587 | 0.0 | 0.02
|
||||
Modify | 0.0013564 | 0.0025114 | 0.0040356 | 2.3 | 0.30
|
||||
Other | | 0.00331 | | | 0.39
|
||||
|
||||
Nlocal: 1000 ave 1657 max 525 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Nghost: 8683.75 ave 9705 max 8021 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 150170 ave 156480 max 144602 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 600681
|
||||
Ave neighs/atom = 150.17025
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 10
|
||||
neighbor weight factor: 0.8
|
||||
time weight factor: 0.6
|
||||
initial/final maximal load/proc = 87.14477 84.253431
|
||||
initial/final imbalance factor = 1.045158 1.0104811
|
||||
x cuts: 0 0.31514908 0.45070011 0.58569747 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
run 250
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.834 | 4.019 | 4.211 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797
|
||||
Loop time of 0.836673 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Performance: 129082.737 tau/day, 298.803 timesteps/s, 1.195 Matom-step/s
|
||||
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.41798 | 0.47099 | 0.51203 | 5.9 | 56.29
|
||||
Neigh | 0.092957 | 0.16434 | 0.26021 | 18.1 | 19.64
|
||||
Comm | 0.060396 | 0.19529 | 0.32014 | 25.6 | 23.34
|
||||
Output | 0.00018905 | 0.00020907 | 0.00022197 | 0.0 | 0.02
|
||||
Modify | 0.0013271 | 0.0025202 | 0.0041052 | 2.4 | 0.30
|
||||
Other | | 0.003317 | | | 0.40
|
||||
|
||||
Nlocal: 1000 ave 1646 max 498 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8671.25 ave 9741 max 7981 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 149995 ave 165511 max 135174 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 599979
|
||||
Ave neighs/atom = 149.99475
|
||||
Neighbor list builds = 25
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:04
|
||||
268
examples/balance/log.3Nov23.balance.var.dynamic.g++.2
Normal file
268
examples/balance/log.3Nov23.balance.var.dynamic.g++.2
Normal file
@ -0,0 +1,268 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
2 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.001 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
rebalancing time: 0.001 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final maximal load/proc = 2960 3120
|
||||
initial/final imbalance factor = 1.0609319 1.1182796
|
||||
x cuts: 0 0.44970703 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
variable lastweight atom c_p
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 10 1.0 weight var lastweight weight time 0.5 weight store WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.709 | 4.878 | 5.046 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137
|
||||
100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137
|
||||
150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137
|
||||
200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137
|
||||
250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137
|
||||
300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137
|
||||
350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137
|
||||
400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137
|
||||
450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
Loop time of 2.63649 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 81926.988 tau/day, 189.646 timesteps/s, 758.583 katom-step/s
|
||||
99.0% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.71463 | 1.3382 | 1.9618 | 53.9 | 50.76
|
||||
Neigh | 0.37719 | 0.49388 | 0.61056 | 16.6 | 18.73
|
||||
Comm | 0.047367 | 0.78842 | 1.5295 | 83.5 | 29.90
|
||||
Output | 0.00033203 | 0.00036767 | 0.0004033 | 0.0 | 0.01
|
||||
Modify | 0.0083865 | 0.0094362 | 0.010486 | 1.1 | 0.36
|
||||
Other | | 0.006199 | | | 0.24
|
||||
|
||||
Nlocal: 2000 ave 2603 max 1397 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10434 ave 11430 max 9438 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 298070 ave 500187 max 95952 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 596139
|
||||
Ave neighs/atom = 149.03475
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.094 | 5.463 | 5.832 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137
|
||||
550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137
|
||||
600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137
|
||||
650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137
|
||||
700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137
|
||||
750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137
|
||||
800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137
|
||||
850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137
|
||||
900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137
|
||||
950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
Loop time of 3.17842 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 67958.372 tau/day, 157.311 timesteps/s, 629.244 katom-step/s
|
||||
98.1% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.37522 | 1.3792 | 2.3831 | 85.5 | 43.39
|
||||
Neigh | 0.27684 | 0.50251 | 0.72818 | 31.8 | 15.81
|
||||
Comm | 0.046802 | 1.2782 | 2.5097 | 108.9 | 40.22
|
||||
Output | 0.00037247 | 0.00037744 | 0.00038242 | 0.0 | 0.01
|
||||
Modify | 0.0074902 | 0.010381 | 0.013273 | 2.8 | 0.33
|
||||
Other | | 0.007739 | | | 0.24
|
||||
|
||||
Nlocal: 2000 ave 2773 max 1227 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10234 ave 11398 max 9070 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 300836 ave 527715 max 73956 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 601671
|
||||
Ave neighs/atom = 150.41775
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final maximal load/proc = 4598.4 2803.1
|
||||
initial/final imbalance factor = 1.648172 1.0046953
|
||||
x cuts: 0 0.45499213 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
|
||||
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.66 | 5.837 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137
|
||||
1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137
|
||||
1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137
|
||||
1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137
|
||||
1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137
|
||||
1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137
|
||||
1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137
|
||||
1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137
|
||||
1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137
|
||||
1450 0.54218439 -6.2574683 0 -5.444395 -1.7901189 4738.2137
|
||||
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
|
||||
Loop time of 3.02969 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 71294.507 tau/day, 165.034 timesteps/s, 660.134 katom-step/s
|
||||
98.7% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.5714 | 1.3936 | 2.2158 | 69.6 | 46.00
|
||||
Neigh | 0.2744 | 0.51127 | 0.74814 | 33.1 | 16.88
|
||||
Comm | 0.046434 | 1.1076 | 2.1688 | 100.8 | 36.56
|
||||
Output | 0.00031672 | 0.00037175 | 0.00042678 | 0.0 | 0.01
|
||||
Modify | 0.0066955 | 0.0094869 | 0.012278 | 2.9 | 0.31
|
||||
Other | | 0.007313 | | | 0.24
|
||||
|
||||
Nlocal: 2000 ave 3014 max 986 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10343 ave 12125 max 8561 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 302958 ave 519610 max 86307 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 605917
|
||||
Ave neighs/atom = 151.47925
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 5.864 | 5.882 | 5.899 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137
|
||||
1550 0.5371361 -6.2504031 0 -5.4449003 -1.7647032 4738.2137
|
||||
1600 0.54679571 -6.2646443 0 -5.4446558 -1.8115722 4738.2137
|
||||
1650 0.53806589 -6.2519009 0 -5.4450038 -1.740915 4738.2137
|
||||
1700 0.53479448 -6.2469033 0 -5.4449122 -1.7162445 4738.2137
|
||||
1750 0.53714069 -6.2506511 0 -5.4451415 -1.734019 4738.2137
|
||||
1800 0.52750498 -6.2358815 0 -5.4448219 -1.6875349 4738.2137
|
||||
1850 0.54585338 -6.2629367 0 -5.4443613 -1.7758582 4738.2137
|
||||
1900 0.53011122 -6.2387673 0 -5.4437993 -1.6382079 4738.2137
|
||||
1950 0.5428773 -6.2583146 0 -5.4442022 -1.7367714 4738.2137
|
||||
2000 0.52771538 -6.2349676 0 -5.4435924 -1.5594006 4738.2137
|
||||
Loop time of 3.18739 on 2 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 67767.083 tau/day, 156.868 timesteps/s, 627.473 katom-step/s
|
||||
98.5% CPU use with 2 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.39584 | 1.3793 | 2.3628 | 83.7 | 43.27
|
||||
Neigh | 0.21951 | 0.48818 | 0.75684 | 38.5 | 15.32
|
||||
Comm | 0.047346 | 1.3021 | 2.5568 | 110.0 | 40.85
|
||||
Output | 0.00031641 | 0.00037624 | 0.00043608 | 0.0 | 0.01
|
||||
Modify | 0.0061382 | 0.0096203 | 0.013102 | 3.6 | 0.30
|
||||
Other | | 0.007838 | | | 0.25
|
||||
|
||||
Nlocal: 2000 ave 3033 max 967 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Nghost: 10266 ave 12244 max 8288 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
Neighs: 303996 ave 525260 max 82733 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 607993
|
||||
Ave neighs/atom = 151.99825
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:12
|
||||
268
examples/balance/log.3Nov23.balance.var.dynamic.g++.4
Normal file
268
examples/balance/log.3Nov23.balance.var.dynamic.g++.4
Normal file
@ -0,0 +1,268 @@
|
||||
LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
|
||||
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
processors * 1 1
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
|
||||
region box block 0 10 0 10 0 10
|
||||
create_box 3 box
|
||||
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
4 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 4000 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass * 1.0
|
||||
|
||||
region long block 3 6 0 10 0 10
|
||||
set region long type 2
|
||||
Setting atom values ...
|
||||
1400 settings made for type
|
||||
|
||||
velocity all create 1.0 87287
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
pair_coeff * 2 1.0 1.0 5.0
|
||||
|
||||
neighbor 0.3 bin
|
||||
neigh_modify every 2 delay 4 check yes
|
||||
fix p all property/atom d_WEIGHT
|
||||
compute p all property/atom d_WEIGHT
|
||||
|
||||
group fast type 1
|
||||
2600 atoms in group fast
|
||||
group slow type 2
|
||||
1400 atoms in group slow
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 2 steps, delay = 4 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.3
|
||||
ghost atom cutoff = 5.3
|
||||
binsize = 2.65, bins = 7 7 7
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair lj/cut, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/atomonly/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
rebalancing time: 0.001 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final maximal load/proc = 2160 1620
|
||||
initial/final imbalance factor = 1.5483871 1.1612903
|
||||
x cuts: 0 0.30004883 0.44995117 0.59985352 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
variable lastweight atom c_p
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 10 1.0 weight var lastweight weight time 0.5 weight store WEIGHT
|
||||
variable maximb equal f_0[1]
|
||||
variable iter equal f_0[2]
|
||||
variable prev equal f_0[3]
|
||||
variable final equal f_0
|
||||
|
||||
#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
#dump id all atom 50 dump.melt
|
||||
#dump id all custom 50 dump.lammpstrj id type x y z c_p
|
||||
|
||||
#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 2 pad 3
|
||||
|
||||
#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||||
#dump_modify 3 pad 3
|
||||
|
||||
thermo 50
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.194 | 4.276 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
|
||||
50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
|
||||
100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
|
||||
150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
|
||||
200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
|
||||
250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
|
||||
300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
|
||||
350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
|
||||
400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
|
||||
450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
Loop time of 1.75963 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 122752.823 tau/day, 284.150 timesteps/s, 1.137 Matom-step/s
|
||||
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.68268 | 0.90239 | 1.1178 | 21.1 | 51.28
|
||||
Neigh | 0.14555 | 0.31884 | 0.53079 | 30.7 | 18.12
|
||||
Comm | 0.1258 | 0.52379 | 0.91801 | 51.5 | 29.77
|
||||
Output | 0.00034604 | 0.00041026 | 0.00047658 | 0.0 | 0.02
|
||||
Modify | 0.004958 | 0.0071987 | 0.010065 | 2.7 | 0.41
|
||||
Other | | 0.007007 | | | 0.40
|
||||
|
||||
Nlocal: 1000 ave 1818 max 353 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8752 ave 10126 max 7737 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 149308 ave 201250 max 96144 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 597231
|
||||
Ave neighs/atom = 149.30775
|
||||
Neighbor list builds = 50
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.388 | 4.665 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
|
||||
550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
|
||||
600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
|
||||
650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
|
||||
700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
|
||||
750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
|
||||
800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
|
||||
850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
|
||||
900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
|
||||
950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
Loop time of 2.16561 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 99740.900 tau/day, 230.882 timesteps/s, 923.527 katom-step/s
|
||||
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.50258 | 0.94516 | 1.4087 | 45.5 | 43.64
|
||||
Neigh | 0.11215 | 0.35365 | 0.65108 | 40.8 | 16.33
|
||||
Comm | 0.087035 | 0.85049 | 1.5351 | 74.3 | 39.27
|
||||
Output | 0.00038778 | 0.00044723 | 0.00047387 | 0.0 | 0.02
|
||||
Modify | 0.0047248 | 0.0077357 | 0.011417 | 3.4 | 0.36
|
||||
Other | | 0.008132 | | | 0.38
|
||||
|
||||
Nlocal: 1000 ave 1913 max 271 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Nghost: 8713.25 ave 10520 max 7313 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Neighs: 150170 ave 225174 max 74461 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 600678
|
||||
Ave neighs/atom = 150.1695
|
||||
Neighbor list builds = 53
|
||||
Dangerous builds = 0
|
||||
|
||||
balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT
|
||||
Balancing ...
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
rebalancing time: 0.000 seconds
|
||||
iteration count = 10
|
||||
group weights: fast=0.8 slow=2.5
|
||||
storing weight in atom property d_WEIGHT
|
||||
initial/final maximal load/proc = 2263.1 1415
|
||||
initial/final imbalance factor = 1.6222939 1.0143369
|
||||
x cuts: 0 0.33693529 0.45444001 0.59634919 1
|
||||
y cuts: 0 1
|
||||
z cuts: 0 1
|
||||
|
||||
fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT
|
||||
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.391 | 4.67 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
|
||||
1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
|
||||
1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
|
||||
1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
|
||||
1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
|
||||
1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
|
||||
1300 0.54134321 -6.2590728 0 -5.447261 -1.917027 4738.2137
|
||||
1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
|
||||
1400 0.53726925 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
|
||||
1450 0.54525929 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
|
||||
1500 0.5422334 -6.2591056 0 -5.4459588 -1.8866983 4738.2137
|
||||
Loop time of 2.13466 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 101187.057 tau/day, 234.229 timesteps/s, 936.917 katom-step/s
|
||||
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.51842 | 0.95273 | 1.4498 | 43.3 | 44.63
|
||||
Neigh | 0.10961 | 0.34434 | 0.60309 | 39.3 | 16.13
|
||||
Comm | 0.12298 | 0.82248 | 1.494 | 71.8 | 38.53
|
||||
Output | 0.00035703 | 0.00041491 | 0.00044876 | 0.0 | 0.02
|
||||
Modify | 0.0041412 | 0.0071285 | 0.010464 | 3.4 | 0.33
|
||||
Other | | 0.007562 | | | 0.35
|
||||
|
||||
Nlocal: 1000 ave 1957 max 197 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 8729 ave 10470 max 7399 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
Neighs: 150494 ave 251670 max 54014 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 601974
|
||||
Ave neighs/atom = 150.4935
|
||||
Neighbor list builds = 51
|
||||
Dangerous builds = 0
|
||||
run 500
|
||||
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
|
||||
Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.391 | 4.67 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
1500 0.5422334 -6.2591056 0 -5.4459588 -1.8866983 4738.2137
|
||||
1550 0.55327047 -6.2750129 0 -5.4453147 -1.9506601 4738.2137
|
||||
1600 0.54419057 -6.2612631 0 -5.4451813 -1.8559469 4738.2137
|
||||
1650 0.5471001 -6.2661978 0 -5.4457528 -1.888283 4738.2137
|
||||
1700 0.53665427 -6.250492 0 -5.4457118 -1.8067906 4738.2137
|
||||
1750 0.54864956 -6.26812 0 -5.4453514 -1.8662931 4738.2137
|
||||
1800 0.54476992 -6.2615116 0 -5.444561 -1.8353034 4738.2137
|
||||
1850 0.54143122 -6.255562 0 -5.4436182 -1.8005828 4738.2137
|
||||
1900 0.539946 -6.2541877 0 -5.4444712 -1.7770616 4738.2137
|
||||
1950 0.54665381 -6.2641025 0 -5.4443268 -1.7946294 4738.2137
|
||||
2000 0.54548936 -6.2623904 0 -5.4443609 -1.8063359 4738.2137
|
||||
Loop time of 2.41945 on 4 procs for 500 steps with 4000 atoms
|
||||
|
||||
Performance: 89276.563 tau/day, 206.659 timesteps/s, 826.635 katom-step/s
|
||||
98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.27258 | 0.93844 | 1.5963 | 67.8 | 38.79
|
||||
Neigh | 0.066471 | 0.37001 | 0.71699 | 50.0 | 15.29
|
||||
Comm | 0.087137 | 1.095 | 2.0664 | 92.0 | 45.26
|
||||
Output | 0.00036093 | 0.00042589 | 0.00046706 | 0.0 | 0.02
|
||||
Modify | 0.0037164 | 0.0072792 | 0.011595 | 4.2 | 0.30
|
||||
Other | | 0.008293 | | | 0.34
|
||||
|
||||
Nlocal: 1000 ave 2047 max 120 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 8721.75 ave 10454 max 7446 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
Neighs: 151641 ave 268854 max 34056 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 606565
|
||||
Ave neighs/atom = 151.64125
|
||||
Neighbor list builds = 56
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:08
|
||||
@ -65,7 +65,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*]
|
||||
# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
|
||||
compute vbsum all reduce sum c_vb[*]
|
||||
# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
|
||||
variable db_2_100 equal c_db[2][100]
|
||||
variable db_2_100 equal C_db[2][100]
|
||||
|
||||
# test output: 1: total potential energy
|
||||
# 2: xy component of stress tensor
|
||||
|
||||
@ -65,7 +65,7 @@ compute bsum2 snapgroup2 reduce sum c_b[*]
|
||||
# fix bsum2 all ave/time 1 1 1 c_bsum2 file bsum2.dat mode vector
|
||||
compute vbsum all reduce sum c_vb[*]
|
||||
# fix vbsum all ave/time 1 1 1 c_vbsum file vbsum.dat mode vector
|
||||
variable db_2_25 equal c_db[2][25]
|
||||
variable db_2_25 equal C_db[2][25]
|
||||
|
||||
thermo 100
|
||||
|
||||
|
||||
1
examples/nb3b/PSiO.nb3b.screened
Symbolic link
1
examples/nb3b/PSiO.nb3b.screened
Symbolic link
@ -0,0 +1 @@
|
||||
../../potentials/PSiO.nb3b.screened
|
||||
41
examples/nb3b/README.nb3b.screened
Normal file
41
examples/nb3b/README.nb3b.screened
Normal file
@ -0,0 +1,41 @@
|
||||
Additional information for pair style nb3b/screened example.
|
||||
|
||||
This input uses the BMP potential (Bertani, M., Menziani, M. C.,
|
||||
& Pedone, A. (2021). Improved empirical force field for multicomponent
|
||||
oxide glasses and crystals. Physical Review Materials, 5(4), 045602).
|
||||
|
||||
The interatomic potential is obtained by mixing coulombic interactions
|
||||
with other two-body functions (modified Morse and Buckingham), with a
|
||||
three-body interaction (screened harmonic function).
|
||||
|
||||
The modified Morse is introduce with Tables and it is combined with
|
||||
Buckingham and coul/dsf to complete the two-body force field.
|
||||
The three-body interaction is computed with pair style nb3b/screened
|
||||
only for P-O-P angle. With the pair_coeff command the atom types
|
||||
involved in the three-body potential are specified:
|
||||
|
||||
pair_coeff * * nb3b/screened PSiO.nb3b.screened P NULL O
|
||||
|
||||
And they appear in the same order as in the data file:
|
||||
type 1: P;
|
||||
type 2: Na, not involved in the three body so indicated as NULL;
|
||||
type 3: O.
|
||||
|
||||
In the potential file PSiO.nb3b.screened there are the parameters of
|
||||
all permutations of the required atom types. In the example, also
|
||||
parameters for Si permutations appear but they are not employed in
|
||||
the current case.
|
||||
|
||||
# i j k K theta0 rho cutoff
|
||||
O P P 32.5 109.47 1.0 3.3
|
||||
O P Si 60.0 109.47 1.0 0.000
|
||||
O P O 0.000 0.000 1.0 0.000
|
||||
O Si P 60.0 109.47 1.0 0.000
|
||||
O Si Si 12.5 109.47 1.0 3.3
|
||||
(...)
|
||||
|
||||
The rho value must be always higher than 0.0. Cutoff and rho are extracted
|
||||
only from symmetric interactions (e.g. O P P, O Si Si), because of that
|
||||
you do not need to specify those values for the asymmetric interactions
|
||||
(e.g. O P Si and O Si P).
|
||||
|
||||
14997
examples/nb3b/Table_NP.dat
Normal file
14997
examples/nb3b/Table_NP.dat
Normal file
File diff suppressed because it is too large
Load Diff
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user