a error during make_fp

[imindshejian]

In model_devi task, traj of lammps and model_devi.out of model_devi were succesfully genenrated, in make_fp, a error message :

INFO:dpgen:-------------------------iter.000000 task 06--------------------------
DeepModeling

Version: 0.9.3.dev7+gc1625f4
Date:    Apr-28-2021
Path:    /home/kemove/software/deepmd-kit/lib/python3.8/site-packages/dpgen

Traceback (most recent call last):
  File "/home/kemove/software/deepmd-kit/bin/dpgen", line 8, in <module>
    sys.exit(main())
  File "/home/kemove/software/deepmd-kit/lib/python3.8/site-packages/dpgen/main.py", line 175, in main
    args.func(args)
  File "/home/kemove/software/deepmd-kit/lib/python3.8/site-packages/dpgen/generator/run.py", line 2410, in gen_run
    run_iter (args.PARAM, args.MACHINE)
  File "/home/kemove/software/deepmd-kit/lib/python3.8/site-packages/dpgen/generator/run.py", line 2392, in run_iter
    make_fp (ii, jdata, mdata)
  File "/home/kemove/software/deepmd-kit/lib/python3.8/site-packages/dpgen/generator/run.py", line 1761, in make_fp
    make_fp_vasp(iter_index, jdata)
  File "/home/kemove/software/deepmd-kit/lib/python3.8/site-packages/dpgen/generator/run.py", line 1596, in make_fp_vasp
    fp_tasks = _make_fp_vasp_configs(iter_index, jdata)
  File "/home/kemove/software/deepmd-kit/lib/python3.8/site-packages/dpgen/generator/run.py", line 1583, in _make_fp_vasp_configs
    fp_tasks = _make_fp_vasp_inner(modd_path, work_path,
  File "/home/kemove/software/deepmd-kit/lib/python3.8/site-packages/dpgen/generator/run.py", line 1186, in _make_fp_vasp_inner
    if all_conf[ii][0] < model_devi_skip :
IndexError: invalid index to scalar variable.

    "sys_configs_prefix":
    "./init",
    "sys_configs":	[
    [
	"00000[0-9]/POSCAR"
    ],
	[
	"0000[10-19]/POSCAR"
    ],
	[
	"0000[21-29]/POSCAR"
    ]
	],
	"sys_batch_size":	[
	8,8,8
    ],

    "_comment":		" 01.model_devi ",
    "_comment": "model_devi_skip: the first x of the recorded frames",
    "model_devi_dt":		0.001,
    "model_devi_skip":		0,
    "model_devi_f_trust_lo":	0.05,
    "model_devi_f_trust_hi":	0.15,
    "model_devi_clean_traj":	false,
    "model_devi_jobs":	[
	{"sys_idx": [0],
	"temps": [  300], "press": [1.0], "trj_freq": 10, "nsteps": 1000,  "ensemble": "nvt", "_idx": "00"},
	{"sys_idx": [1],
	"temps": [  300], "press": [1.0], "trj_freq": 10, "nsteps": 3000,  "ensemble": "nvt", "_idx": "01"},
	{"sys_idx": [2],
	"temps": [  300], "press": [1.0], "trj_freq": 10, "nsteps": 5000,  "ensemble": "nvt", "_idx": "02"}
	
	],

what makes this error?

[AnguseZhang]

This is not related to DeePMD-kit, you should ask this in dpgen.

[njzjz]

We don’t need to lock it. I think @amcadmus has the access to transfer to dpgen.