0 frame numbers and 0 atom numbers when using dpdata for cp2k AIMD output

[longkunxuluke]

Hi, I am trying to use dpdata to process a cp2k (version 9.1) AIMD output:

import dpdata
dpdata.LabeledSystem('Li-AIMD-with-force', fmt='cp2k/aimd_OUTPUT')

However dpdata told me the following information

Data Summary
Labeled System
-------------------
Frame Numbers : 0
Atom Numbers : 0
Including Virials : No
Element List :
-------------------
The related .xyz and .log files can be found here.
dpdata_cp2k.zip
I am wondering if I need extra files or CP2K needs to print more information?

[wanghan-iapcm]

@robinzyb please take a look. Thanks!

[HuangJiameng]

Hi, your link is invalid, please attach 'dpdata_cp2k.zip` again

[longkunxuluke]

Sorry it's wired, I uploaded the zip file again, I thinks it works now, could you please help have a look?

[HuangJiameng]

I checked your model.log. There is no "CELL" part, like this

so dpdata can't read it. Please check your file.

[longkunxuluke]

Thanks, I changed the code and now the error becomes dpdata.system.DataError: Length of atom_numbs is 0 for both two systems of mine while it works well for the dpdata example , however I cannot find significant difference between my files and the example...

[HuangJiameng]

https://github.com/deepmodeling/dpdata/blob/master/dpdata/system.py#L124-L126
This error message seems wrong. Should len(data) and shape[0] be printed? @njzjz

[HuangJiameng]

however I cannot find significant difference between my files and the example...

Are you sure that model.log is converged? I can't find "Self-consistency cycle converged" in it. If not, dpdata can not read it.

[longkunxuluke]

I tried uisng the output of a system with only Li atoms with converged SCF, but it's still the same error.

  File "/data/project1/Li-AIMD-UNFIX/2nd/2-2/1/dpdata_cp2k.py", line 2, in <module>
    dpdata.LabeledSystem('test', fmt='cp2k/aimd_OUTPUT').to('vasp/poscar', 'Li-cp2k-aimd-coverted')
  File "/common-data/deepmd-kit-new/lib/python3.9/site-packages/dpdata/system.py", line 234, in __init__
    self.from_fmt(file_name, fmt, type_map=type_map, begin= begin, step=step, **kwargs)
  File "/common-data/deepmd-kit-new/lib/python3.9/site-packages/dpdata/system.py", line 260, in from_fmt
    return self.from_fmt_obj(load_format(fmt), file_name, **kwargs)
  File "/common-data/deepmd-kit-new/lib/python3.9/site-packages/dpdata/system.py", line 1024, in from_fmt_obj
    self.append(LabeledSystem(data=dd))
  File "/common-data/deepmd-kit-new/lib/python3.9/site-packages/dpdata/system.py", line 230, in __init__
    self.check_data()
  File "/common-data/deepmd-kit-new/lib/python3.9/site-packages/dpdata/system.py", line 250, in check_data
    dd.check(self)
  File "/common-data/deepmd-kit-new/lib/python3.9/site-packages/dpdata/system.py", line 130, in check
    raise DataError("Length of %s is %d, but expected %d" % (self.name,
dpdata.system.DataError: Length of atom_numbs is 0, but expected 1

So this should not be the problem of SCF convergence problem. Attached are related materials. Thanks
Li-SCF-converged.zip

[longkunxuluke]

Issue solved. Forgot to use

&PRINT
    &FORCES ON 
    &END FORCES
&END PRINT

in &FORCE_EVAL

[longkunxuluke]

Issue solved. Forgot to use

&PRINT
    &FORCES ON 
    &END FORCES
&END PRINT

in &FORCE_EVAL