calphy-tutorial/input1.yaml at main · ICAMS/calphy-tutorial · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
calculations:
- mode: ts
  element:
  - Cu
  mass:
  - 63.546
  #lattice: /pc2/users/u/usrtr104/solid.data
  lattice: fcc
  repeat: [5,5,5]
  temperature: [1200, 1400]
  pressure: 0
  pair_coeff: '* * /pc2/users/u/$USER/.cache/grace/GRACE-1L-OMAT Cu'
  pair_style: grace
  reference_phase: solid
  n_equilibration_steps: 1000
  n_iterations: 1
  n_switching_steps: 1000
  queue:
    commands:
    - '#SBATCH -A hpc-prf-mlpfits'
    - '#SBATCH -N 1'
    - '#SBATCH --gres=gpu:a100:1'
    - '#SBATCH --cpus-per-task=12'
    - '#SBATCH --ntasks-per-node=1'
    - source /pc2/users/u/$USER/load_calphy.sh
    - module load system/CUDA/13.0.0
    cores: 1
    queuename: gpu
    scheduler: slurm
    walltime: 00:15:00
  #these are simply for speeding up, and not needed!
  md:
    n_small_steps: 1000
  tolerance:
    pressure: 100
  equilibration_control: berendsen
  spring_constants: [2.872]

- mode: ts
  element:
  - Cu
  mass:
  - 63.546
  lattice: liquid.data
  temperature: [1200, 1400]
  pressure: 0
  pair_coeff: '* * /pc2/users/u/$USER/.cache/grace/GRACE-1L-OMAT Cu'
  pair_style: grace
  reference_phase: liquid
  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
  #these are simply for speeding up, and not needed!
  melting_cycle: False
  md:
    n_small_steps: 1000
  tolerance:
    pressure: 100