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* Update common-errors.md Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> * Add example * add input file to test_check_example.py * add init_multi_systems to arginfo.py * Update arginfo.py add ratio_failed for fp_style_gaussian_args. Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> * Update arginfo.py delete init_multi_systems Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> * Update param_C4H16N4_deepmd-kit-2.0.1.json delete init_multi_systems from param.json Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> * Update common-errors.md Remove the changes in #885 Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> * Update arginfo.py add ratio_failed for fp_style_gaussian_args Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> * Update param_C4H16N4_deepmd-kit-2.0.1.json Remove “fp_pp_path” and “fp_pp_files” Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com> Signed-off-by: ziqi-hu <51811006+ziqi-hu@users.noreply.github.com>
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,110 @@ | ||
| { | ||
| "api_version": "1.0", | ||
| "deepmd_version": "2.1.0", | ||
| "train" : | ||
| { | ||
| "command": "dp", | ||
| "machine": { | ||
| "batch_type": "Lebesgue", | ||
| "context_type": "LebesgueContext", | ||
| "local_root" : "./", | ||
| "remote_profile":{ | ||
| "email": "huyongxin1015@163.com", | ||
| "password": "0415fnmsM.", | ||
| "program_id": 10330, | ||
| "keep_backup":true, | ||
| "input_data":{ | ||
| "job_type": "indicate", | ||
| "log_file": "00*/train.log", | ||
| "grouped":true, | ||
| "job_name": "dpgen_train_job", | ||
| "disk_size": 100, | ||
| "scass_type":"c4_m15_1 * NVIDIA T4", | ||
| "checkpoint_files":["00*/checkpoint","00*/model.ckpt*"], | ||
| "checkpoint_time":30, | ||
| "platform": "ali", | ||
| "image_name":"LBG_DeePMD-kit_2.1.0_v1", | ||
| "on_demand":0 | ||
| } | ||
| } | ||
| }, | ||
| "resources": { | ||
| "batch_type": "Lebesgue", | ||
| "number_node": 1, | ||
| "cpu_per_node": 4, | ||
| "gpu_per_node": 1, | ||
| "queue_name": "T4_4_15", | ||
| "group_size": 1 | ||
| } | ||
| }, | ||
| "model_devi": | ||
| { | ||
| "command": "lmp", | ||
| "machine": { | ||
| "batch_type": "Lebesgue", | ||
| "context_type": "LebesgueContext", | ||
| "local_root" : "./", | ||
| "remote_profile":{ | ||
| "email": "huyongxin1015@163.com", | ||
| "password": "0415fnmsM.", | ||
| "program_id": 10330, | ||
| "keep_backup":true, | ||
| "input_data":{ | ||
| "job_type": "indicate", | ||
| "log_file": "*/model_devi.log", | ||
| "grouped":true, | ||
| "job_name": "dpgen_model_devi_job", | ||
| "disk_size": 200, | ||
| "scass_type":"c4_m15_1 * NVIDIA T4", | ||
| "platform": "ali", | ||
| "image_name":"LBG_DeePMD-kit_2.1.0_v1", | ||
| "on_demand":0 | ||
| } | ||
| } | ||
| }, | ||
| "resources": { | ||
| "batch_type": "Lebesgue", | ||
| "number_node": 1, | ||
| "cpu_per_node": 4, | ||
| "gpu_per_node": 1, | ||
| "queue_name": "T4_4_15", | ||
| "group_size": 50 | ||
| } | ||
| }, | ||
| "fp": | ||
| { | ||
| "command": "g09 < input > output ||:", | ||
| "machine": { | ||
| "batch_type": "Lebesgue", | ||
| "context_type": "LebesgueContext", | ||
| "local_root" : "./", | ||
| "remote_profile":{ | ||
| "email": "huyongxin1015@163.com", | ||
| "password": "0415fnmsM.", | ||
| "program_id": 10330, | ||
| "input_data":{ | ||
| "api_version":2, | ||
| "job_type": "indicate", | ||
| "log_file": "task*/fp.log", | ||
| "grouped":true, | ||
| "job_name": "dpgen_fp_job", | ||
| "disk_size": 100, | ||
| "scass_type":"c16_m32_cpu", | ||
| "platform": "ali", | ||
| "image_name":"LBG_Gaussian_09_v2", | ||
| "on_demand":0 | ||
| } | ||
| } | ||
| }, | ||
| "resources": { | ||
| "batch_type": "Lebesgue", | ||
| "source_list": ["/root/g09.sh"], | ||
| "number_node": 1, | ||
| "cpu_per_node": 16, | ||
| "gpu_per_node": 0, | ||
| "queue_name": "CPU", | ||
| "group_size": 10 | ||
| } | ||
| } | ||
| } | ||
|
|
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examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,140 @@ | ||
| { | ||
| "type_map": [ | ||
| "H", | ||
| "C", | ||
| "N" | ||
| ], | ||
| "mass_map": [ | ||
| 1, | ||
| 12, | ||
| 14 | ||
| ], | ||
| "init_data_prefix": "./data/deepmd/", | ||
| "init_data_sys": [ | ||
| "data.000","data.001","data.002","data.003","data.004","data.005" | ||
| ], | ||
| "init_batch_size": ["auto","auto","auto","auto","auto","auto"], | ||
| "sys_configs": [ | ||
| [ | ||
| "./data/md_sys/data.ch4n2" | ||
| ] | ||
| ], | ||
| "_comment": " that's all ", | ||
| "numb_models": 4, | ||
| "sys_format":"lammps/lmp", | ||
| "default_training_param": { | ||
| "model": { | ||
| "type_map": [ | ||
| "H", | ||
| "C", | ||
| "N" | ||
| ], | ||
| "descriptor": { | ||
| "type": "se_e2_a", | ||
| "sel": [ | ||
| 16, | ||
| 4, | ||
| 4 | ||
| ], | ||
| "rcut_smth": 0.5, | ||
| "rcut": 5.0, | ||
| "neuron": [ | ||
| 25, | ||
| 50, | ||
| 100 | ||
| ], | ||
| "resnet_dt": true, | ||
| "axis_neuron": 12, | ||
| "seed": 1 | ||
| }, | ||
| "fitting_net": { | ||
| "neuron": [ | ||
| 120, | ||
| 120, | ||
| 120 | ||
| ], | ||
| "resnet_dt": false, | ||
| "seed": 1 | ||
| } | ||
| }, | ||
| "learning_rate": { | ||
| "type": "exp", | ||
| "start_lr": 0.001, | ||
| "decay_steps": 200 | ||
| }, | ||
| "loss": { | ||
| "start_pref_f": 1000, | ||
| "limit_pref_f": 1, | ||
| "start_pref_v": 0.0, | ||
| "limit_pref_v": 0.0 | ||
| }, | ||
| "training": { | ||
| "_set_prefix": "set", | ||
| "stop_batch": 20000, | ||
| "_batch_size": 1, | ||
| "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": 0.02, | ||
| "model_devi_f_trust_hi": 1.95, | ||
| "model_devi_clean_traj": true, | ||
| "model_devi_jobs": [ | ||
| { | ||
| "sys_idx": [ | ||
| 0 | ||
| ], | ||
| "temps": [ | ||
| 100 | ||
| ], | ||
| "press": [ | ||
| 1 | ||
| ], | ||
| "trj_freq": 10, | ||
| "nsteps": 2000, | ||
| "ensemble": "nvt", | ||
| "_idx": "00" | ||
| }, | ||
| { | ||
| "sys_idx": [ | ||
| 0 | ||
| ], | ||
| "temps": [ | ||
| 100 | ||
| ], | ||
| "press": [ | ||
| 1 | ||
| ], | ||
| "trj_freq": 10, | ||
| "nsteps": 5000, | ||
| "ensemble": "nvt", | ||
| "_idx": "01" | ||
| } | ||
|
|
||
| ], | ||
| "use_clusters": true, | ||
| "cluster_cutoff": 5.0, | ||
| "cluster_minify": true, | ||
| "use_relative": true, | ||
| "epsilon": 1.0, | ||
| "ratio_failed": 0.20, | ||
| "fp_style": "gaussian", | ||
| "shuffle_poscar": false, | ||
| "fp_task_max": 20, | ||
| "fp_task_min": 5, | ||
| "fp_params":{ | ||
| "keywords": "force B3LYP 6-31g(d,p) nosymm", | ||
| "nproc":2 , | ||
| "multiplicity": "auto" | ||
| } | ||
| } |
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