calphy-tutorial/input2.yaml at main · ICAMS/calphy-tutorial · GitHub

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calculations:
#corresponds to 10% composition change
- mode: composition_scaling
  element:
  - Ag
  - Cu
  mass:
  - 107.868
  - 63.546
  composition_scaling:
    output_chemical_composition:
      Ag: 450
      Cu: 50
  lattice: solid.data
  temperature: 800
  pressure: 0
  pair_coeff: '* * /pc2/users/u/$USER/.cache/grace/GRACE-1L-OMAT Ag Cu'
  pair_style: grace
  n_equilibration_steps: 1000
  n_iterations: 1
  n_switching_steps: 1000
  queue:
    commands:
    - '#SBATCH -A hpc-prf-mlpfits'
    - '#SBATCH -N 1'
    - '#SBATCH --gres=gpu:a100:1'
    - '#SBATCH --cpus-per-task=12'
    - '#SBATCH --ntasks-per-node=1'
    - source /pc2/users/u/$USER/load_calphy.sh
    - module load system/CUDA/13.0.0
    cores: 1
    queuename: gpu
    scheduler: slurm
    walltime: 00:15:00
  folder_prefix: x10
  #these are simply for speeding up, and not needed!
  equilibration_control: berendsen
  md:
    n_small_steps: 1000
  tolerance:
    pressure: 100

#corresponds to 20% composition change
- mode: composition_scaling
  element:
  - Ag
  - Cu
  mass:
  - 107.868
  - 63.546
  composition_scaling:
    output_chemical_composition:
      Ag: 400
      Cu: 100
  lattice: solid.data
  temperature: 800
  pressure: 0
  pair_coeff: '* * /pc2/users/u/$USER/.cache/grace/GRACE-1L-OMAT Ag Cu'
  pair_style: grace
  n_equilibration_steps: 1000
  n_iterations: 1
  n_switching_steps: 1000
  queue:
    commands:
    - '#SBATCH -A hpc-prf-mlpfits'
    - '#SBATCH -N 1'
    - '#SBATCH --gres=gpu:a100:1'
    - '#SBATCH --cpus-per-task=12'
    - '#SBATCH --ntasks-per-node=1'
    - source /pc2/users/u/$USER/load_calphy.sh
    - module load system/CUDA/13.0.0
    cores: 1
    queuename: gpu
    scheduler: slurm
    walltime: 00:15:00
  folder_prefix: x20
  #these are simply for speeding up, and not needed!
  equilibration_control: berendsen
  md:
    n_small_steps: 1000
  tolerance:
    pressure: 100