remove the tag NPAR from the INCAR file ERROR:custodian.custodian:VaspErrorHandler

[hongyi-zhao]

I tried to run MVLGWBandStructureMaker with the following example:

#https://materialsproject.github.io/atomate2/user/jobflow-remote.html#using-atomate2-with-jobflow-remote
#Using atomate2 with jobflow-remote example failed to run: NBANDS seems to be too high.
#https://github.com/Matgenix/jobflow-remote/issues/280
from atomate2.vasp.flows.core import RelaxBandStructureMaker
from atomate2.vasp.flows.mvl import MVLGWBandStructureMaker
from atomate2.vasp.powerups import add_metadata_to_flow
from jobflow_remote import submit_flow
from pymatgen.core import Structure
from atomate2.vasp.powerups import (
    update_user_incar_settings,
    update_user_potcar_functional,
    update_user_kpoints_settings,
)

#resources = {"nodes": 1, "partition": "micro", "time": "00:55:00", "ntasks": 48}
ncores = 16
resources = {"nodes": 1, "partition": "batch", "mem":"80g", "time": "00:55:00", "ntasks": ncores}

# construct a rock salt MgO structure
mgo_structure = Structure(
    lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13], [2.13, 2.13, 0]],
    species=["Mg", "O"],
    coords=[[0, 0, 0], [0.5, 0.5, 0.5]],
)

# make a band structure flow to optimise the structure and obtain the band structure
#bandstructure_flow = RelaxBandStructureMaker().make(mgo_structure)
bandstructure_flow = MVLGWBandStructureMaker().make(mgo_structure)

bandstructure_flow = update_user_incar_settings(bandstructure_flow, {"NCORE": 4})

# (Optional) add metadata to the flow task document.
# Could be useful to filter specific results from the database.
# For e.g., adding material project ID for the compound, use following lines
bandstructure_flow = add_metadata_to_flow(
    flow=bandstructure_flow,
    additional_fields={"mp_id": "mp-190"},
)

submit_flow(
#    bandstructure_flow, worker="my_worker", resources=resources, project="my_project"
    bandstructure_flow, worker="vasp_slurm", resources=resources, project="std", exec_config="vasp_slurm" 
)

But I see the following problem:

werner@x13dai-t:~/Desktop/std_vasp_slurm/af/71/a2/af71a20d-2161-4f0a-8ea0-b862f12e530e_1$ cat queue.err
Notice: Generated new FI_PSM3_UUID: 05958ec9-85f8-4fce-8a56-768bbc9eeabf
Loads the hdf5/1.14.4_3-oneapi.2024.2.0 environment.
Loads the wannier90/v3.1.0-serial-oneapi.2024.2.0 environment.
Loads the dftd4/devhub-oneapi.2024.2.0 environment.
Loads the vasp/6.5.0-oneapi.2024.2.0 environment.
/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/atomate2/common/files.py:268: UserWarning: /home/werner/Desktop/std_vasp_slurm/af/71/a2/af71a20d-2161-4f0a-8ea0-b862f12e530e_1/INCAR is not gzipped, skipping...
  file_client.gunzip(directory / file, host=host, force=force)
/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/atomate2/common/files.py:268: UserWarning: /home/werner/Desktop/std_vasp_slurm/af/71/a2/af71a20d-2161-4f0a-8ea0-b862f12e530e_1/OUTCAR is not gzipped, skipping...
  file_client.gunzip(directory / file, host=host, force=force)
/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/atomate2/common/files.py:268: UserWarning: /home/werner/Desktop/std_vasp_slurm/af/71/a2/af71a20d-2161-4f0a-8ea0-b862f12e530e_1/CONTCAR is not gzipped, skipping...
  file_client.gunzip(directory / file, host=host, force=force)
/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/atomate2/common/files.py:268: UserWarning: /home/werner/Desktop/std_vasp_slurm/af/71/a2/af71a20d-2161-4f0a-8ea0-b862f12e530e_1/vasprun.xml is not gzipped, skipping...
  file_client.gunzip(directory / file, host=host, force=force)
/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/atomate2/common/files.py:268: UserWarning: /home/werner/Desktop/std_vasp_slurm/af/71/a2/af71a20d-2161-4f0a-8ea0-b862f12e530e_1/CHGCAR is not gzipped, skipping...
  file_client.gunzip(directory / file, host=host, force=force)
/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/atomate2/common/files.py:268: UserWarning: /home/werner/Desktop/std_vasp_slurm/af/71/a2/af71a20d-2161-4f0a-8ea0-b862f12e530e_1/WAVECAR is not gzipped, skipping...
  file_client.gunzip(directory / file, host=host, force=force)
/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/atomate2/common/files.py:268: UserWarning: /home/werner/Desktop/std_vasp_slurm/af/71/a2/af71a20d-2161-4f0a-8ea0-b862f12e530e_1/WAVEDER is not gzipped, skipping...
  file_client.gunzip(directory / file, host=host, force=force)
/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/atomate2/common/files.py:268: UserWarning: /home/werner/Desktop/std_vasp_slurm/af/71/a2/af71a20d-2161-4f0a-8ea0-b862f12e530e_1/POTCAR is not gzipped, skipping...
  file_client.gunzip(directory / file, host=host, force=force)
/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/atomate2/common/files.py:268: UserWarning: /home/werner/Desktop/std_vasp_slurm/af/71/a2/af71a20d-2161-4f0a-8ea0-b862f12e530e_1/KPOINTS is not gzipped, skipping...
  file_client.gunzip(directory / file, host=host, force=force)
remove the tag NPAR from the INCAR file
ERROR:custodian.custodian:VaspErrorHandler
/home/werner/.pyenv/versions/3.11.1/envs/datasci/lib/python3.11/site-packages/pymatgen/core/units.py:810: UserWarning: Calculation does not have a total energy. Possibly a GW or similar kind of run. Infinity is returned.
  val = func(*args, **kwargs)

For the problem:

remove the tag NPAR from the INCAR file
ERROR:custodian.custodian:VaspErrorHandler

Why does this happen and how to fix it?

Regards,
Zhao

[JaGeo]

Do you maybe have an incar update in the atomate2.yaml file?

[hongyi-zhao]

See below:

werner@x13dai-t:~$ grep -Ev '^[ ]*(#|$)' $HOME/Public/repo/github.com/materialsproject/atomate2/config/atomate2.yaml
VASP_CMD: mpirun -n 16 vasp_std
VASP_VDW_KERNEL_DIR: /home/werner/Public/hpc/vasp/vdw_kernel
VASP_ZIP_FILES: False

[Andrew-S-Rosen]

It looks like this issue can be closed or migrated, as it does not seem to be a Custodian issue.