Dpgen中 machine.json 文件

{
	"api_version": "1.0",
	"deepmd_version": "2.2.7",
	"train" :[
		{
			"command": "dp",
			"machine": {
				"batch_type": "Slurm",
				"context_type": "local",
				"local_root" : "./",
				"remote_root": "./"				
			},
			"resources": {
				"number_node": 1,
				"cpu_per_node": 28,
				"gpu_per_node": 0,
				"group_size": 1,
				"queue_name":"TH_LONG3",
				"module_purge": true,
				 "source_list": ["export OMP_NUM_THREADS=4; export TF_INTRA_OP_PARALLELISM_THREADS=7; export TF_INTER_OP_PARALLELISM_THREADS=7"],
				"module_list":[
				"deepmd"]
			}
		}
	],
	"model_devi":[
		{
			"command": " lmp_mpi -i  input.lammps",
			"machine": {
				"batch_type": "Slurm",
				"context_type": "local",
				"local_root" : "./",
				"remote_root": "./"
			},
			"resources": {
				"number_node": 1,
				"cpu_per_node": 28,
				"gpu_per_node": 0,
				"group_size":10,
				"queue_name":"TH_LONG3",
				"module_purge": true,
				 "source_list": ["export OMP_NUM_THREADS=4; export TF_INTRA_OP_PARALLELISM_THREADS=7; export TF_INTER_OP_PARALLELISM_THREADS=7"],
				"module_list":[
				"deepmd"]
			}
		}
	],
	"fp":[
		{
			"command": "mpirun -np 28 vasp_std",
			"machine": {
				"batch_type": "Slurm",
				"context_type": "local",
				"local_root" : "./",
				"remote_root": "./"
			},
			"resources": {
				"number_node": 1,
				"cpu_per_node": 28,
				"gpu_per_node": 0,
				"group_size":10,
				"queue_name":"TH_LONG3",
				"module_purge": true,
				"module_list":[
				"vasp"]
			}
		}
	]
}

param.json文件，可以关注公众号：硕博科研小助手