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deepmodeling / dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
https://docs.deepmodeling.com/projects/dpgen/
GNU Lesser General Public License v3.0
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An error occurred when 00.train generated input.json #1286

Closed caojiachun closed 1 year ago

caojiachun commented 1 year ago

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

image

/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 commented 1 year ago

It seems that you provided an absolute path in init_data_sys.

caojiachun commented 1 year ago

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/"
],