Original full workloads

The eight native workloads are complete original configurations. Each has TOML and YAML forms; the first also has JSON. The matching historical input data are linked in the table below. The source listings here show the first workload in YAML, legacy format, and TOML.

To run the first workload directly from its native YAML configuration:

uv run vcsmd run examples/input-01.yaml --output-root runs

Download the complete inputs

These downloads are copied directly from the repository during the documentation build. They retain the original particle counts, physical parameters, and step counts. The documentation build does not run or alter them. The legacy files are Fortran-format input data for one-way import.

Input	Mode	Particles	Steps	Download
1	metric-dyn	4	1,000	TOML · JSON · YAML · legacy
2	metric-dyn	4	2,000	TOML · YAML · legacy
3	metric-dyn	1	2,000	TOML · YAML · legacy
4	metric-dyn	1	2,000	TOML · YAML · legacy
5	metric-min	4	100	TOML · YAML · legacy
6	metric-min	2	100	TOML · YAML · legacy
7	fixed-dyn	32	1,000	TOML · YAML · legacy
8	fixed-dyn	32	1,000	TOML · YAML · legacy

The unmodified historical input collection is retained for provenance. The legacy conversion guide explains the import boundary; the validation report records the full-run evidence and limitations.

First workload in YAML

This native YAML file has the same configuration as the TOML and JSON forms.

schema_version: 1
mode: metric-dyn
structure:
  cell:
    values:
    - - 11.0
      - 0.0
      - 0.0
    - - 0.0
      - 11.0
      - 0.0
    - - 0.0
      - 0.0
      - 11.0
    unit: bohr
  fractional_positions:
  - - 0.0
    - 0.0
    - 0.0
  - - 0.5
    - 0.5
    - 0.0
  - - 0.0
    - 0.5
    - 0.5
  - - 0.5
    - 0.0
    - 0.5
  masses:
    values:
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    - 33072.479999999996
    unit: rydberg_mass
  species:
  - Ar
  - Ar
  - Ar
  - Ar
potential:
  sigma:
    value: 6.425071384432807
    unit: bohr
  epsilon:
    value: 0.0007643798968087139
    unit: rydberg
timestep:
  value: 200.0
  unit: rydberg_time
steps: 1000
cutoff:
  value: 40.0
  unit: bohr
image_range:
- 6
- 6
- 6
external_pressure:
  value: 0.0
  unit: rydberg / bohr ** 3
cell_inertia:
  value: 0.9186799999999999
  unit: rydberg_mass / bohr ** 4
temperature:
  value: 0.0
  unit: kelvin
temperature_control:
  interval: 2200
  max_rescales: 10
  relative_tolerance: 0.001
initialization:
  mode: thermal
  seed: 119
output_interval: 1
title: 'Test: md of Ar atom in fcc cell                        (title)'

First workload in legacy format

This is the extracted Fortran-format input data for the first historical workload. Use the legacy conversion guide to import it.

Test: md of Ar atom in fcc cell                        (title)
nd                                                      (calc)
 s   n                                                  (ic,iio)
    11.000000                                           (alatt)
    1    1    1                                         (nsc)
       1.000000       0.000000       0.000000           (avec)
       0.000000       1.000000       0.000000
       0.000000       0.000000       1.000000
     0.00100     0.00000                                         (cmass)
    1                                                   (ntype)
    4   Ar    36.00000                                  (natom,nameat,atmass)
       0.000000       0.000000       0.000000           (rat)
       0.500000       0.500000       0.000000
       0.000000       0.500000       0.500000
       0.500000       0.000000       0.500000
      40.000000                                         (rcut)
    6    6    6                                         (ncell)
 1000 2200   10                                         (nstep,ntcheck,ntimes)
    000.00000     0.00100   200.00000                   (temp,ttol,dt)

First workload in TOML

This listing is included from the source file so it stays aligned with the download and the getting-started commands.

schema_version = 1
mode = "metric-dyn"
steps = 1000
image_range = [
    6,
    6,
    6,
]
output_interval = 1
title = "Test: md of Ar atom in fcc cell                        (title)"

[structure]
fractional_positions = [
    [
        0.0,
        0.0,
        0.0,
    ],
    [
        0.5,
        0.5,
        0.0,
    ],
    [
        0.0,
        0.5,
        0.5,
    ],
    [
        0.5,
        0.0,
        0.5,
    ],
]
species = [
    "Ar",
    "Ar",
    "Ar",
    "Ar",
]

[structure.cell]
values = [
    [
        11.0,
        0.0,
        0.0,
    ],
    [
        0.0,
        11.0,
        0.0,
    ],
    [
        0.0,
        0.0,
        11.0,
    ],
]
unit = "bohr"

[structure.masses]
values = [
    33072.479999999996,
    33072.479999999996,
    33072.479999999996,
    33072.479999999996,
]
unit = "rydberg_mass"

[potential.sigma]
value = 6.425071384432807
unit = "bohr"

[potential.epsilon]
value = 0.0007643798968087139
unit = "rydberg"

[timestep]
value = 200.0
unit = "rydberg_time"

[cutoff]
value = 40.0
unit = "bohr"

[external_pressure]
value = 0.0
unit = "rydberg / bohr ** 3"

[cell_inertia]
value = 0.9186799999999999
unit = "rydberg_mass / bohr ** 4"

[temperature]
value = 0.0
unit = "kelvin"

[temperature_control]
interval = 2200
max_rescales = 10
relative_tolerance = 0.001

[initialization]
mode = "thermal"
seed = 119