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PythonFZ
/
dvc_lammps_nvt_npt
mirror of https://github.com/PythonFZ/dvc_lammps_nvt_npt.git

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params.yaml 593 B
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  1. EinsteinDiffusionNode:
    2. 

  2.     correlation_time: 1
    3. 

  3.     data_range: 100
    4. 

  4. NPT:
    5. 

  5.     parameters:
    6. 

  6.         _cls: Params
    7. 

  7.         barostat_factor: 500
    8. 

  8.         dump_interval: 1000
    9. 

  9.         input_nstep: 0
    10. 

  10.         name: NPT
    11. 

  11.         pressure: 1.0
    12. 

  12.         steps: 200000
    13. 

  13.         temperature: -1
    14. 

  14.         thermo_intervall: 1000
    15. 

  15.         timestep: 0.001
    16. 

  16. NVT:
    17. 

  17.     parameters:
    18. 

  18.         _cls: Params
    19. 

  19.         barostat_factor: 500
    20. 

  20.         dump_interval: 1000
    21. 

  21.         input_nstep: 0
    22. 

  22.         name: NVT
    23. 

  23.         pressure: 1.0
    24. 

  24.         steps: 200000
    25. 

  25.         temperature: -1
    26. 

  26.         thermo_intervall: 1000
    27. 

  27.         timestep: 0.001
    28.
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