resource.json
resource.json
设置计算集群资源,包括对训练、分子动力学(MD)、DFT 计算(SCF、Relax、AIMD)使用的计算节点、CPU、GPU 资源以及对应的运行软件(Lammps、VASP、PWMAT、MatPL)。
所有可设置参数按照用途分为 train
, explore
, DFT
, direct
四种模块,每个模块中的参数意义相同。
对于初始训练集制备(init_bulk)可设置 explore
, DFT
, direct
,这里以 mcloud 环境设置为例。explore 用于设置大模型 MD 环境,direct 用于设置 direct 采样环境,DFT 用于设置对结构做 SCF 或 AIMD 所用环境。
{
"DFT": {
"command":"mpirun -np 4 PWmat",
"task_run_num":1,
"number_node": 1,
"cpu_per_node": 4,
"gpu_per_node": 4,
"group_size": 1,
"queue_name": "new3080ti,3080ti,3090",
"custom_flags": [
],
"_custom_flags": [
],
"module_list": [
"compiler/2022.0.2",
"mkl/2022.0.2",
"mpi/2021.5.1",
"cuda/11.6",
"pwmat"
]
},
"explore": {
"command": "python sevennet_md.py",
"group_size": 1,
"number_node": 1,
"gpu_per_node": 1,
"cpu_per_node": 1,
"queue_name": "new3080ti,3080ti",
"custom_flags": [],
"source_list": [
"/share/app/anaconda3/envs/SevenNet/env.sh"
],
"module_list": [
],
"env_list": [
]
},
"direct": {
"command": "python direct.py",
"group_size": 1,
"number_node": 1,
"gpu_per_node": 1,
"cpu_per_node": 1,
"queue_name": "new3080ti,3080ti",
"custom_flags": [],
"source_list": [
"/share/app/anaconda3/envs/m3gnet/env.sh"
],
"module_list": [
],
"env_list": [
]
}
}
对于主动学习(run)可设置 train
, explore
, direct
, DFT
四个模块,这里以 mcloud 环境设置为例。train 用于设置训练环境,explore用于设置lammps分子动力学环境,direct 用于设置 direct 采样环境,DFT 用于设置对结构做 SCF环境 或者 大模型 MD 环境。
做:
{
"train": {
"command": "MatPL",
"group_size": 1,
"number_node": 1,
"gpu_per_node": 1,
"cpu_per_node": 1,
"queue_name": "new3080ti,3080ti,3090",
"custom_flags": [
],
"source_list": [
"/share/app/MATPL/MatPL-2025.3/env.sh"
],
"module_list": [
],
"env_list":[
]
},
"explore": {
"command": "mpirun -np 1 lmp_mpi -in in.lammps",
"group_size": 1,
"number_node": 1,
"gpu_per_node": 1,
"cpu_per_node": 1,
"queue_name": "new3080ti,3080ti,3090",
"custom_flags": [],
"source_list": [],
"module_list": [
"lammps4matpl/2025.3"
],
"env_list":[]
},
"DFT": {
"command": "mpirun -np 4 PWmat",
"number_node": 1,
"cpu_per_node": 4,
"gpu_per_node": 4,
"group_size": 1,
"queue_name": "3080ti,new3080ti,3090",
"custom_flags": [],
"source_list": [],
"module_list": [],
"env_list":[
"compiler/2022.0.2",
"mkl/2022.0.2",
"mpi/2021.5.1",
"cuda/11.6",
"pwmat"
]
}
}