File size: 1,344 Bytes
f614769 | 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 | command: python experimental.py --index 0 --runsteps 50000 --model_name mace_pyg --model_path
/store/code/ai4science/UIP_EVAL/2023-12-10-mace-128-L0_epoch-199.model --timestep
1.0 --input_dir /store/code/ai4science/UIP_EVAL/100_structures/100_Structure/100_cif
--device cpu --max_atoms 100 --trajdump_interval 10 --minimize_steps 1000 --thermo_interval
10 --log_dir_base simulation_results --dataset_config /store/code/ai4science/matsciml/experiments/configs/datasets
--trainer_config /store/code/ai4science/matsciml/experiments/configs/trainer --model_config
/store/code/ai4science/matsciml/experiments/configs/models --results_dir simulation_results/mace_pyg/0/version_0
dataset_config: /store/code/ai4science/matsciml/experiments/configs/datasets
device: cpu
index: '0'
input_dir: /store/code/ai4science/UIP_EVAL/100_structures/100_Structure/100_cif
log_dir_base: simulation_results
max_atoms: '100'
minimize_steps: '1000'
model_config: /store/code/ai4science/matsciml/experiments/configs/models
model_name: mace_pyg
model_path: /store/code/ai4science/UIP_EVAL/2023-12-10-mace-128-L0_epoch-199.model
results_dir: simulation_results/mace_pyg/0/version_0
runsteps: '50000'
thermo_interval: '10'
timestep: '1.0'
trainer_config: /store/code/ai4science/matsciml/experiments/configs/trainer
trajdump_interval: '10'
file_name: Cinnabar
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