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Example for dp2.x_lmp_gaussian #873

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Example for dp2.x_lmp_gaussian #873

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9c47178
Adding a example for dp2.x_lmp_gaussian
ziqi-hu Aug 15, 2022
ff3435a
Deleted data.
ziqi-hu Aug 16, 2022
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110 changes: 110 additions & 0 deletions examples/run/dp2.x-lammps-gaussian/machine.json
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{
"api_version": "1.0",
"deepmd_version": "2.1.0",
"train" :[
{
"command": "dp",
"machine": {
"batch_type": "Lebesgue",
"context_type": "LebesgueContext",
"local_root" : "./",
"remote_profile":{
"email": "",
"password": "",
"program_id": ,
"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": {
"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": "",
"password": "",
"program_id": ,
"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": {
"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": "",
"password": "",
"program_id": ,
"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": {
"source_list": ["/root/g09.sh"],
"number_node": 1,
"cpu_per_node": 16,
"gpu_per_node": 0,
"queue_name": "CPU",
"group_size": 10
}
}
]
}

144 changes: 144 additions & 0 deletions examples/run/dp2.x-lammps-gaussian/param_C4H16N4_deepmd-kit-2.0.1.json
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{
"type_map": [
"H",
"C",
"N"
],
"mass_map": [
1,
12,
14
],
"init_data_prefix": "./data/deepmd/",
"init_data_sys": [
"data"
],
"init_multi_systems": true,
"init_batch_size": ["auto"],
"sys_configs": [
[
"./data/md_sys/data.ch4n2"
]
],
"_comment": " that's all ",
"numb_models": 4,
"sys_format":"lammps/lmp",
"train_param": "input.json",
"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_pp_path": "./",
"fp_pp_files": [],
"fp_params":{
"keywords": "force B3LYP 6-31g(d,p) nosymm",
"nproc":2 ,
"multiplicity": "auto"
}
}