Something Strange in CH4 Tutorial #1306
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I'm sorry to use 'code' function. 2023-08-13 00:14:24,651 - INFO : start running |
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Can you give the original file? So i can try to reproduce it. Thanks. |
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When I try running the CH4 tutorial I find something strange. I planned to get the best potential so I used all the POSCARS in init dictionary "init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000".But I find that I got the best model in iter.000001 with an accuracy of 34.08% but then the accuracy began to decress to 0% in iter.000003. So I am confused about why this happened. Here are the input files and the dpgen.log:
{ "type_map": ["H","C"], "mass_map": [1,12], "init_data_prefix": "../", "init_data_sys": ["init/CH4.POSCAR.01x01x01/02.md/sys-0004-0001/deepmd"], "sys_configs_prefix": "../", "sys_configs": [ ["init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00000*/POSCAR"], ["init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00001*/POSCAR"], ["init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00002*/POSCAR"], ["init/CH4.POSCAR.01x01x01/01.scale_pert/sys-0004-0001/scale-1.000/00003*/POSCAR"] ], "_comment": " that's all ", "numb_models": 4, "default_training_param": { "model": { "type_map": ["H","C"], "descriptor": { "type": "se_a", "sel": [16,4], "rcut_smth": 0.5, "rcut": 5.0, "neuron": [120,120,120], "resnet_dt": true, "axis_neuron": 12, "seed": 1 }, "fitting_net": { "neuron": [25,50,100], "resnet_dt": false, "seed": 1 } }, "learning_rate": { "type": "exp", "start_lr": 0.001, "decay_steps": 5000 }, "loss": { "start_pref_e": 0.02, "limit_pref_e": 2, "start_pref_f": 1000, "limit_pref_f": 1, "start_pref_v": 0.0, "limit_pref_v": 0.0 }, "training": { "stop_batch": 2000, "disp_file": "lcurve.out", "disp_freq": 1000, "numb_test": 4, "save_freq": 1000, "save_ckpt": "model.ckpt", "disp_training": true, "time_training": true, "profiling": false, "profiling_file": "timeline.json", "_comment": "that's all" } }, "model_devi_dt": 0.002, "model_devi_skip": 0, "model_devi_f_trust_lo": 0.05, "model_devi_f_trust_hi": 0.15, "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": [100],"press": [1.0],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "00"}, {"sys_idx": [1],"temps": [100],"press": [1.0],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "01"}, {"sys_idx": [2],"temps": [100],"press": [1.0],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "02"}, {"sys_idx": [3],"temps": [100],"press": [1.0],"trj_freq": 10,"nsteps": 2000,"ensemble": "nvt","_idx": "03"} ], "fp_style": "vasp", "shuffle_poscar": false, "fp_task_max": 20, "fp_task_min": 5, "fp_pp_path": "./", "fp_pp_files": ["POTCAR_H","POTCAR_C"], "fp_incar": "./INCAR_methane" }2023-08-13 00:14:24,651 - INFO : start running 2023-08-13 00:14:24,686 - INFO : =============================iter.000000============================== 2023-08-13 00:14:24,686 - INFO : -------------------------iter.000000 task 00-------------------------- 2023-08-13 00:14:24,738 - INFO : -------------------------iter.000000 task 01-------------------------- 2023-08-13 00:18:27,529 - INFO : -------------------------iter.000000 task 02-------------------------- 2023-08-13 00:18:27,534 - INFO : -------------------------iter.000000 task 03-------------------------- 2023-08-13 00:18:28,031 - INFO : -------------------------iter.000000 task 04-------------------------- 2023-08-13 00:20:00,429 - INFO : -------------------------iter.000000 task 05-------------------------- 2023-08-13 00:20:00,429 - INFO : -------------------------iter.000000 task 06-------------------------- 2023-08-13 00:20:00,911 - INFO : system 000 candidate : 1638 in 2010 81.49 % 2023-08-13 00:20:00,911 - INFO : system 000 failed : 11 in 2010 0.55 % 2023-08-13 00:20:00,911 - INFO : system 000 accurate : 361 in 2010 17.96 % 2023-08-13 00:20:00,917 - INFO : system 000 accurate_ratio: 0.1796 thresholds: 1.0000 and 1.0000 eff. task min and max -1 20 number of fp tasks: 20 2023-08-13 00:20:01,380 - INFO : -------------------------iter.000000 task 07-------------------------- 2023-08-13 00:20:34,240 - INFO : -------------------------iter.000000 task 08-------------------------- 2023-08-13 00:20:34,461 - INFO : failed frame: 0 in 20 0.00 % 2023-08-13 00:20:34,469 - INFO : failed tasks: 0 in 20 0.00 % 2023-08-13 00:20:37,140 - INFO : =============================iter.000001============================== 2023-08-13 00:20:37,140 - INFO : -------------------------iter.000001 task 00-------------------------- 2023-08-13 00:20:37,216 - INFO : -------------------------iter.000001 task 01-------------------------- 2023-08-13 00:24:10,682 - INFO : -------------------------iter.000001 task 02-------------------------- 2023-08-13 00:24:10,689 - INFO : -------------------------iter.000001 task 03-------------------------- 2023-08-13 00:24:11,005 - INFO : -------------------------iter.000001 task 04-------------------------- 2023-08-13 00:25:42,594 - INFO : -------------------------iter.000001 task 05-------------------------- 2023-08-13 00:25:42,594 - INFO : -------------------------iter.000001 task 06-------------------------- 2023-08-13 00:25:42,855 - INFO : system 001 candidate : 1180 in 2010 58.71 % 2023-08-13 00:25:42,855 - INFO : system 001 failed : 145 in 2010 7.21 % 2023-08-13 00:25:42,855 - INFO : system 001 accurate : 685 in 2010 34.08 % 2023-08-13 00:25:42,861 - INFO : system 001 accurate_ratio: 0.3408 thresholds: 1.0000 and 1.0000 eff. task min and max -1 20 number of fp tasks: 20 2023-08-13 00:25:43,280 - INFO : -------------------------iter.000001 task 07-------------------------- 2023-08-13 00:26:15,834 - INFO : -------------------------iter.000001 task 08-------------------------- 2023-08-13 00:26:16,379 - INFO : failed frame: 0 in 20 0.00 % 2023-08-13 00:26:16,386 - INFO : failed tasks: 0 in 20 0.00 % 2023-08-13 00:26:19,202 - INFO : =============================iter.000002============================== 2023-08-13 00:26:19,205 - INFO : -------------------------iter.000002 task 00-------------------------- 2023-08-13 00:26:19,438 - INFO : -------------------------iter.000002 task 01-------------------------- 2023-08-13 00:29:21,830 - INFO : -------------------------iter.000002 task 02-------------------------- 2023-08-13 00:29:21,836 - INFO : -------------------------iter.000002 task 03-------------------------- 2023-08-13 00:29:22,135 - INFO : -------------------------iter.000002 task 04-------------------------- 2023-08-13 00:30:53,696 - INFO : -------------------------iter.000002 task 05-------------------------- 2023-08-13 00:30:53,697 - INFO : -------------------------iter.000002 task 06-------------------------- 2023-08-13 00:30:53,971 - INFO : system 002 candidate : 698 in 2010 34.73 % 2023-08-13 00:30:53,971 - INFO : system 002 failed : 1306 in 2010 64.98 % 2023-08-13 00:30:53,971 - INFO : system 002 accurate : 6 in 2010 0.30 % 2023-08-13 00:30:53,977 - INFO : system 002 accurate_ratio: 0.0030 thresholds: 1.0000 and 1.0000 eff. task min and max -1 20 number of fp tasks: 20 2023-08-13 00:30:54,337 - INFO : -------------------------iter.000002 task 07-------------------------- 2023-08-13 00:31:26,896 - INFO : -------------------------iter.000002 task 08-------------------------- 2023-08-13 00:31:27,252 - INFO : failed frame: 0 in 20 0.00 % 2023-08-13 00:31:27,263 - INFO : failed tasks: 0 in 20 0.00 % 2023-08-13 00:31:29,946 - INFO : =============================iter.000003============================== 2023-08-13 00:31:29,948 - INFO : -------------------------iter.000003 task 00-------------------------- 2023-08-13 00:31:30,044 - INFO : -------------------------iter.000003 task 01-------------------------- 2023-08-13 00:33:02,408 - INFO : -------------------------iter.000003 task 02-------------------------- 2023-08-13 00:33:02,416 - INFO : -------------------------iter.000003 task 03-------------------------- 2023-08-13 00:33:02,465 - INFO : -------------------------iter.000003 task 04-------------------------- 2023-08-13 00:33:33,659 - INFO : -------------------------iter.000003 task 05-------------------------- 2023-08-13 00:33:33,659 - INFO : -------------------------iter.000003 task 06-------------------------- 2023-08-13 00:33:33,684 - INFO : system 003 candidate : 174 in 201 86.57 % 2023-08-13 00:33:33,684 - INFO : system 003 failed : 27 in 201 13.43 % 2023-08-13 00:33:33,684 - INFO : system 003 accurate : 0 in 201 0.00 % 2023-08-13 00:33:33,687 - INFO : system 003 accurate_ratio: 0.0000 thresholds: 1.0000 and 1.0000 eff. task min and max -1 20 number of fp tasks: 20 2023-08-13 00:33:33,968 - INFO : -------------------------iter.000003 task 07-------------------------- 2023-08-13 00:34:07,187 - INFO : -------------------------iter.000003 task 08-------------------------- 2023-08-13 00:34:07,514 - INFO : failed frame: 0 in 20 0.00 % 2023-08-13 00:34:07,522 - INFO : failed tasks: 0 in 20 0.00 % 2023-08-13 00:34:07,784 - INFO : =============================iter.000004============================== 2023-08-13 00:34:07,784 - INFO : -------------------------iter.000004 task 00-------------------------- 2023-08-13 00:34:07,888 - INFO : -------------------------iter.000004 task 01-------------------------- 2023-08-13 00:35:40,722 - INFO : -------------------------iter.000004 task 02-------------------------- 2023-08-13 00:35:40,729 - INFO : -------------------------iter.000004 task 03-------------------------- 2023-08-13 00:35:40,797 - INFO : -------------------------iter.000004 task 04--------------------------Beta Was this translation helpful? 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