After performing a single-point energy calculation with CP2K, dpgen is unable to correctly recognize the output from CP2K.

[feizhi3]

The error message is as follows:

INFO:dpgen:-------------------------iter.000000 task 08--------------------------
Traceback (most recent call last):
File "/home/fz3/anaconda3/envs/dpmd/bin/dpgen", line 8, in
sys.exit(main())
File "/home/fz3/anaconda3/envs/dpmd/lib/python3.9/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/home/fz3/anaconda3/envs/dpmd/lib/python3.9/site-packages/dpgen/generator/run.py", line 5474, in gen_run
run_iter(args.PARAM, args.MACHINE)
File "/home/fz3/anaconda3/envs/dpmd/lib/python3.9/site-packages/dpgen/generator/run.py", line 4829, in run_iter
post_fp(ii, jdata)
File "/home/fz3/anaconda3/envs/dpmd/lib/python3.9/site-packages/dpgen/generator/run.py", line 4693, in post_fp
post_fp_cp2k(iter_index, jdata)
File "/home/fz3/anaconda3/envs/dpmd/lib/python3.9/site-packages/dpgen/generator/run.py", line 4524, in post_fp_cp2k
_sys = dpdata.LabeledSystem(
File "/home/fz3/anaconda3/envs/dpmd/lib/python3.9/site-packages/dpdata/system.py", line 197, in init
self.from_fmt(
File "/home/fz3/anaconda3/envs/dpmd/lib/python3.9/site-packages/dpdata/system.py", line 234, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/home/fz3/anaconda3/envs/dpmd/lib/python3.9/site-packages/dpdata/system.py", line 1224, in from_fmt_obj
data = fmtobj.from_labeled_system(file_name, **kwargs)
File "/home/fz3/anaconda3/envs/dpmd/lib/python3.9/site-packages/cp2kdata/dpdata_plugin.py", line 64, in from_labeled_system
data['energies'] = cp2k_e_f.energies_list * AU_TO_EV
TypeError: unsupported operand type(s) for *: 'NoneType' and 'float'

My param settings:
"user_fp_params": {
"FORCE_EVAL": {
"DFT": {
"BASIS_SET_FILE_NAME": "BASIS_MOLOPT",
"POTENTIAL_FILE_NAME": "GTH_POTENTIALS",
"MGRID": {
"CUTOFF": 400,
"REL_CUTOFF": 50,
"NGRIDS": 4
},
"QS": {
"EPS_DEFAULT": 1.0E-12
},
"SCF": {
"SCF_GUESS": "ATOMIC",
"EPS_SCF": 1.0E-6,
"MAX_SCF": 128,
"DIAGONALIZATION": {
"ALGORITHM": "STANDARD"
},
"MIXING": {
"METHOD": "BROYDEN_MIXING",
"ALPHA": 0.4,
"NBROYDEN": 8
}
},
"XC": {
"XC_FUNCTIONAL": {
"": "PBE"
},
"vdW_POTENTIAL": {
"DISPERSION_FUNCTIONAL": "PAIR_POTENTIAL",
"PAIR_POTENTIAL": {
"TYPE": "DFTD3(BJ)",
"PARAMETER_FILE_NAME": "dftd3.dat",
"REFERENCE_FUNCTIONAL": "PBE"
}
}
},
"KPOINTS": {
"SCHEME": "MONKHORST-PACK 4 2 3"
}
},
"SUBSYS":{
"KIND":{
"": ["C", "H","O","N"],
"POTENTIAL": ["GTH-PBE-q4", "GTH-PBE-q1","GTH-PBE-q6","GTH-PBE-q5"],
"BASIS_SET": ["DZVP-MOLOPT-SR-GTH", "DZVP-MOLOPT-SR-GTH","DZVP-MOLOPT-SR-GTH","DZVP-MOLOPT-SR-GTH"]
}
}
}
}

I see that the energy and forces are output in the output file：

[LJH-ST]

you can see this deepmodeling/deepmd-kit#4681

[feizhi3]

Thank you for your response. I have downgraded the CP2K version, and DPGEN is running normally.