I am encountering the same problem repeatedly. I have tried both the CPU and GPU versions. I also attempted to specify the path to the POTCAR files individually for each element as well as for the composite structure, but the errors remain largely the same. I am sharing the two main errors—please take a look and let me know.

[Manorama2003]

INFO:dpgen:# working dir CONTCAR_supercell322.01x01x01
INFO:dpgen:Elements are Li Fe P O
INFO:dpgen:Current stage is 3, run a short md
Traceback (most recent call last):
File "/nlsasfs/home/aidevmat/sahebb/Conda/envs/deepmd/bin/dpgen", line 8, in
sys.exit(main())
^^^^^^
File "/nlsasfs/home/aidevmat/sahebb/Conda/envs/deepmd/lib/python3.12/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/nlsasfs/home/aidevmat/sahebb/Conda/envs/deepmd/lib/python3.12/site-packages/dpgen/data/gen.py", line 1553, in gen_init_bulk
make_vasp_md(jdata, mdata)
File "/nlsasfs/home/aidevmat/sahebb/Conda/envs/deepmd/lib/python3.12/site-packages/dpgen/data/gen.py", line 855, in make_vasp_md
assert os.path.isdir(path_ps)
^^^^^^^^^^^^^^^^^^^^^^
AssertionError

INFO:dpgen:# working dir CONTCAR.01x01x01
INFO:dpgen:Elements are POTCAR
INFO:dpgen:Current stage is 3, run a short md
Traceback (most recent call last):
File "/home/manorama/software/python/envs/deepmd/bin/dpgen", line 8, in
sys.exit(main())
^^^^^^
File "/home/manorama/software/python/envs/deepmd/lib/python3.12/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/home/manorama/software/python/envs/deepmd/lib/python3.12/site-packages/dpgen/data/gen.py", line 1554, in gen_init_bulk
make_vasp_md(jdata, mdata)
File "/home/manorama/software/python/envs/deepmd/lib/python3.12/site-packages/dpgen/data/gen.py", line 848, in make_vasp_md
potcars = jdata["potcars"]
~~~~~^^^^^^^^^^^
KeyError: 'potcars'

param.json is this: {
"stages": [3,4],
"cell_type": "baco",
"super_cell": [1,1,1],
"from_poscar": true,
"from_poscar_path": "../run_files1/CONTCAR",
"elements": ["POTCAR"],
"fp_pp_path": "../run_files1/POTCAR_DIR/POTCAR",
"fp_pp_files": ["Li", "Fe", "P", "O"],
"relax_incar": "../run_files1/INCAR_relax",
"md_incar": "../run_files1/INCAR_md",
"scale": [1.00,1.01,1.02,1.03],
"skip_relax": true,
"pert_numb": 50,
"md_nstep": 20,
"pert_box": 0.03,
"pert_atom": 0.015,
"coll_ndata": 2000,
"type_map": ["Li", "Fe", "P", "O"],
"_comment": "that's all"
}

once i tried using elemental potcars and next time using composite's merged potcar

machine.json:: {
"api_version": "1.0",
"deepmd_version": "3.0.2",
"fp":[
{
"command": "mpirun -np 32 /home/manorama/software/vasp/vasp_std > vasp.out",
"machine": {

                            "batch_type": "slurm",
                            "context_type": "local",
                            "local_root" : "./",
                            "remote_root":"/home/manorama/ML/lFP/remote_root",
                            "module_purge": "true",
                            "module_list": [],
                            "module_unload_list": []
                    },
                    "resources": {
                            "number_node": 1,
                            "cpu_per_node": 32,
                            "group_size": 0,
                            "para_deg":1
                    }
            }
    ]

}