An error occurred when 00.train generated input.json

[caojiachun]

The input.json generated by the training procedure type does not write training_data properly:

/iter.000000/00.train/000/input.json:
...
"training": {
"stop_batch": 300000,
"disp_file": "lcurve.out",
"disp_freq": 1000,
"numb_test": 1,
"save_freq": 5000,
"save_ckpt": "model.ckpt",
"disp_training": true,
"time_training": true,
"profiling": false,
"profiling_file": "timeline.json",
"_comment": "that's all",
"training_data": {
"systems": [],
"batch_size": []
},
"seed": 482819826
}

my param.json:
{
"type_map": [
"H",
"C",
"N",
"O",
"S",
"Fe"
],
"mass_map": [
1.00784,
12.0107,
14.0067,
15.9994,
32.065,
55.845
],
"init_data_prefix": "./data",
"init_data_sys": [
"/vac_FeN4_PMS/deepmd/H1C90N4O5S1Fe1/"
],
"init_batch_size": ["auto"],
"sys_configs_prefix": "./",
"sys_configs": [
["init_lammps/vac_FeN4_pms/0*/POSCAR"]
],
"_comment": " that's all ",
"ratio_failed": 1,
"numb_models": 4,
"default_training_param": {
"model": {
"type_map": [
"H",
"C",
"N",
"O",
"S",
"Fe"
],
"descriptor": {
"type": "se_a",
"sel": [1, 39, 4, 5, 1, 1],
"rcut_smth": 1.0,
"rcut": 6.0,
"neuron": [
20,
40,
80
],
"resnet_dt": false,
"axis_neuron": 12,
"seed": 1
},
"fitting_net": {
"neuron": [
240,
240,
240
],
"resnet_dt": true,
"seed": 1
}
},
"learning_rate": {
"type": "exp",
"start_lr": 0.001,
"stop_lr": 1e-8,
"decay_steps": 1000
},
"loss": {
"start_pref_e": 0.02,
"limit_pref_e": 0.1,
"start_pref_f": 1000,
"limit_pref_f": 1,
"start_pref_v": 0.0,
"limit_pref_v": 0.0
},
"training": {
"stop_batch": 300000,
"disp_file": "lcurve.out",
"disp_freq": 1000,
"numb_test": 1,
"save_freq": 5000,
"save_ckpt": "model.ckpt",
"disp_training": true,
"time_training": true,
"profiling": false,
"profiling_file": "timeline.json",
"_comment": "that's all"
}
},
"model_devi_dt": 0.0003,
"model_devi_plumed": false,
"model_devi_skip": 0,
"model_devi_f_trust_lo": 0.3,
"model_devi_f_trust_hi": 0.4,
"_model_devi_e_trust_lo": 10000000000.0,
"_model_devi_e_trust_hi": 10000000000.0,
"model_devi_clean_traj": true,
"model_devi_jobs": [
{
"sys_idx": [0],"temps": [300,400], "press": [1.0], "trj_freq": 20, "nsteps": 8000,"ensemble": "nvt", "_idx": "00"
}
],
"fp_style": "cp2k",
"shuffle_poscar": false,
"fp_task_max": 300,
"fp_task_min": 50,
"fp_pp_path": "./",
"fp_pp_files": [],
"external_input_path": "./cp2k.inp"
}

[njzjz]

It seems that you provided an absolute path in init_data_sys.

[caojiachun]

It seems that you provided an absolute path in init_data_sys.

Thanks for your suggestion, it works fine after changing to absolute path.

"init_data_prefix": "./",
"init_data_sys": [
    "data/vac_FeN4_PMS/deepmd/H1C90N4O5S1Fe1/"
],