regarding cp2k output error dpdata.system.DataError: Length of atom_numbs is 0, but expected 2

[anmol-compchem]

Dear dpdata users
I am encountering this error
python3 readdata.py
###############################
Traceback (most recent call last):
File "/home/anmol/work/deep_md/00.data/readdata.py", line 5, in
data = dpdata.LabeledSystem('water_test', fmt = 'cp2k/aimd_output')
File "/home/anmol/.local/lib/python3.10/site-packages/dpdata/system.py", line 281, in init
self.from_fmt(
File "/home/anmol/.local/lib/python3.10/site-packages/dpdata/system.py", line 318, in from_fmt
return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
File "/home/anmol/.local/lib/python3.10/site-packages/dpdata/system.py", line 1166, in from_fmt_obj
self.append(LabeledSystem(data=dd))
File "/home/anmol/.local/lib/python3.10/site-packages/dpdata/system.py", line 277, in init
self.check_data()
File "/home/anmol/.local/lib/python3.10/site-packages/dpdata/system.py", line 305, in check_data
dd.check(self)
File "/home/anmol/.local/lib/python3.10/site-packages/dpdata/system.py", line 132, in check
raise DataError(
dpdata.system.DataError: Length of atom_numbs is 0, but expected 2
###################
while trying to generate the validation set and training set using dpdata module for H2O

however the script works completely fine for CH4 data

please help me in this

Regards
Anmol

attaching all files

cp2k_output.zip

[PolyuWeldingSpock]

Hi,

Do you solve the problem? I have met same issue.

[anmol-compchem]

ya it was probably due some missing section (in bold) in the cp2k input file
&FORCE_EVAL
METHOD Quickstep
&PRINT
&FORCES ON
&END FORCES
&END PRINT

May be this can work

[robinzyb]

Did this work for you?

[anmol-compchem]

yes after this it was working