Surprisingly long runtimes for certain steps in `ForceFieldQhaMaker`

[Andrew-S-Rosen]

I ran the following, but some of the analysis steps are taking a very long time despite having no obvious expensive part. For instance, analyze_free_energy took 8 minutes. Each generate_frequencies_eigenvectors step also takes 2 minutes. I am not sure this is normal.

from atomate2.forcefields.flows.qha import ForceFieldQhaMaker
from jobflow import run_locally
from pymatgen.core import Structure

# construct a rock salt MgO structure
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]],
)

flow = ForceFieldQhaMaker.from_force_field_name(
    force_field_name="UPET",
    t_max=300,  # K
    pressure=1e-4,  # GPa
    min_length=20,  # A
    ignore_imaginary_modes=False,
).make(structure)

run_locally(flow, create_folders=True)

2026-03-06 18:40:21,372 INFO Started executing jobs locally
2026-03-06 18:40:21,379 INFO Starting job - EOS equilibrium relaxation (418fc03d-edb3-495d-8cd9-88656beb960c)
2026-03-06 18:40:30,463 INFO Finished job - EOS equilibrium relaxation (418fc03d-edb3-495d-8cd9-88656beb960c)
INFO:jobflow.core.job:Finished job - EOS equilibrium relaxation (418fc03d-edb3-495d-8cd9-88656beb960c)
2026-03-06 18:40:30,465 INFO Starting job - apply_strain_to_structure (71e10ac3-d80c-4175-b0c0-7af7461c4ebb)
INFO:jobflow.core.job:Starting job - apply_strain_to_structure (71e10ac3-d80c-4175-b0c0-7af7461c4ebb)
2026-03-06 18:40:30,482 INFO Finished job - apply_strain_to_structure (71e10ac3-d80c-4175-b0c0-7af7461c4ebb)
INFO:jobflow.core.job:Finished job - apply_strain_to_structure (71e10ac3-d80c-4175-b0c0-7af7461c4ebb)
2026-03-06 18:40:30,484 INFO Starting job - Force field relax deformation 0 (46e28f1f-f26b-4aba-b67e-e4c712cae508)
INFO:jobflow.core.job:Starting job - Force field relax deformation 0 (46e28f1f-f26b-4aba-b67e-e4c712cae508)
2026-03-06 18:40:32,179 INFO Finished job - Force field relax deformation 0 (46e28f1f-f26b-4aba-b67e-e4c712cae508)
INFO:jobflow.core.job:Finished job - Force field relax deformation 0 (46e28f1f-f26b-4aba-b67e-e4c712cae508)
2026-03-06 18:40:32,182 INFO Starting job - Force field relax deformation 1 (45d7de8c-e882-4bad-8922-433cfcbae079)
INFO:jobflow.core.job:Starting job - Force field relax deformation 1 (45d7de8c-e882-4bad-8922-433cfcbae079)
2026-03-06 18:40:33,323 INFO Finished job - Force field relax deformation 1 (45d7de8c-e882-4bad-8922-433cfcbae079)
INFO:jobflow.core.job:Finished job - Force field relax deformation 1 (45d7de8c-e882-4bad-8922-433cfcbae079)
2026-03-06 18:40:33,325 INFO Starting job - Force field relax deformation 2 (4ad4a399-ddbe-4eda-b3e8-23453f6f669e)
INFO:jobflow.core.job:Starting job - Force field relax deformation 2 (4ad4a399-ddbe-4eda-b3e8-23453f6f669e)
2026-03-06 18:40:35,185 INFO Finished job - Force field relax deformation 2 (4ad4a399-ddbe-4eda-b3e8-23453f6f669e)
INFO:jobflow.core.job:Finished job - Force field relax deformation 2 (4ad4a399-ddbe-4eda-b3e8-23453f6f669e)
2026-03-06 18:40:35,188 INFO Starting job - Force field relax deformation 3 (e6ccd3e4-2e91-451c-b941-923922376e35)
INFO:jobflow.core.job:Starting job - Force field relax deformation 3 (e6ccd3e4-2e91-451c-b941-923922376e35)
2026-03-06 18:40:36,389 INFO Finished job - Force field relax deformation 3 (e6ccd3e4-2e91-451c-b941-923922376e35)
INFO:jobflow.core.job:Finished job - Force field relax deformation 3 (e6ccd3e4-2e91-451c-b941-923922376e35)
2026-03-06 18:40:36,391 INFO Starting job - Force field relax deformation 4 (d6d06bba-de92-4911-931c-6f95185a001a)
INFO:jobflow.core.job:Starting job - Force field relax deformation 4 (d6d06bba-de92-4911-931c-6f95185a001a)
2026-03-06 18:40:37,448 INFO Finished job - Force field relax deformation 4 (d6d06bba-de92-4911-931c-6f95185a001a)
INFO:jobflow.core.job:Finished job - Force field relax deformation 4 (d6d06bba-de92-4911-931c-6f95185a001a)
2026-03-06 18:40:37,450 INFO Starting job - Force field relax deformation 5 (61d4e0f1-cc2c-4d22-a8fa-96bdae3ab701)
INFO:jobflow.core.job:Starting job - Force field relax deformation 5 (61d4e0f1-cc2c-4d22-a8fa-96bdae3ab701)
2026-03-06 18:40:39,088 INFO Finished job - Force field relax deformation 5 (61d4e0f1-cc2c-4d22-a8fa-96bdae3ab701)
INFO:jobflow.core.job:Finished job - Force field relax deformation 5 (61d4e0f1-cc2c-4d22-a8fa-96bdae3ab701)
2026-03-06 18:40:39,091 INFO Starting job - get_supercell_size (8cfacff5-3755-41a1-af47-661bc9525d3d)
INFO:jobflow.core.job:Starting job - get_supercell_size (8cfacff5-3755-41a1-af47-661bc9525d3d)
2026-03-06 18:40:39,205 INFO Finished job - get_supercell_size (8cfacff5-3755-41a1-af47-661bc9525d3d)
INFO:jobflow.core.job:Finished job - get_supercell_size (8cfacff5-3755-41a1-af47-661bc9525d3d)
2026-03-06 18:40:39,207 INFO Starting job - get_phonon_jobs (7d06308c-c3ea-4e72-8736-51c8e7c254f8)
INFO:jobflow.core.job:Starting job - get_phonon_jobs (7d06308c-c3ea-4e72-8736-51c8e7c254f8)
2026-03-06 18:40:39,327 INFO Finished job - get_phonon_jobs (7d06308c-c3ea-4e72-8736-51c8e7c254f8)
INFO:jobflow.core.job:Finished job - get_phonon_jobs (7d06308c-c3ea-4e72-8736-51c8e7c254f8)
2026-03-06 18:40:39,338 INFO Starting job - Force field static eos deformation 1 (06e763f3-6356-4dc9-8b68-e31575566816)
INFO:jobflow.core.job:Starting job - Force field static eos deformation 1 (06e763f3-6356-4dc9-8b68-e31575566816)
2026-03-06 18:40:39,874 INFO Finished job - Force field static eos deformation 1 (06e763f3-6356-4dc9-8b68-e31575566816)
INFO:jobflow.core.job:Finished job - Force field static eos deformation 1 (06e763f3-6356-4dc9-8b68-e31575566816)
2026-03-06 18:40:39,876 INFO Starting job - generate_phonon_displacements eos deformation 1 (e940526d-d537-4f06-97b2-6f95625882a9)
INFO:jobflow.core.job:Starting job - generate_phonon_displacements eos deformation 1 (e940526d-d537-4f06-97b2-6f95625882a9)
[c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\core\job.py:629](file:///C:/Users/asrosen/AppData/Local/miniconda3/envs/cms/Lib/site-packages/jobflow/core/job.py:629): UserWarning: Initial magnetic moments will not be considered for the determination of the symmetry of the structure and thus will be removed now.
  response = function(*self.function_args, **self.function_kwargs)
2026-03-06 18:40:41,847 INFO Finished job - generate_phonon_displacements eos deformation 1 (e940526d-d537-4f06-97b2-6f95625882a9)
INFO:jobflow.core.job:Finished job - generate_phonon_displacements eos deformation 1 (e940526d-d537-4f06-97b2-6f95625882a9)
2026-03-06 18:40:41,850 INFO Starting job - Force field static eos deformation 2 (700ebc93-5513-4824-8fd9-1e114d0c1a3f)
INFO:jobflow.core.job:Starting job - Force field static eos deformation 2 (700ebc93-5513-4824-8fd9-1e114d0c1a3f)
2026-03-06 18:40:42,418 INFO Finished job - Force field static eos deformation 2 (700ebc93-5513-4824-8fd9-1e114d0c1a3f)
INFO:jobflow.core.job:Finished job - Force field static eos deformation 2 (700ebc93-5513-4824-8fd9-1e114d0c1a3f)
2026-03-06 18:40:42,420 INFO Starting job - generate_phonon_displacements eos deformation 2 (cedb8617-395f-41e4-9b1e-be1e1aaf509e)
INFO:jobflow.core.job:Starting job - generate_phonon_displacements eos deformation 2 (cedb8617-395f-41e4-9b1e-be1e1aaf509e)
[c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\core\job.py:629](file:///C:/Users/asrosen/AppData/Local/miniconda3/envs/cms/Lib/site-packages/jobflow/core/job.py:629): UserWarning: Initial magnetic moments will not be considered for the determination of the symmetry of the structure and thus will be removed now.
  response = function(*self.function_args, **self.function_kwargs)
2026-03-06 18:40:43,635 INFO Finished job - generate_phonon_displacements eos deformation 2 (cedb8617-395f-41e4-9b1e-be1e1aaf509e)
INFO:jobflow.core.job:Finished job - generate_phonon_displacements eos deformation 2 (cedb8617-395f-41e4-9b1e-be1e1aaf509e)
2026-03-06 18:40:43,640 INFO Starting job - Force field static eos deformation 3 (807c381f-85b8-4498-ac66-6c9472026c8a)
INFO:jobflow.core.job:Starting job - Force field static eos deformation 3 (807c381f-85b8-4498-ac66-6c9472026c8a)
2026-03-06 18:40:44,142 INFO Finished job - Force field static eos deformation 3 (807c381f-85b8-4498-ac66-6c9472026c8a)
INFO:jobflow.core.job:Finished job - Force field static eos deformation 3 (807c381f-85b8-4498-ac66-6c9472026c8a)
2026-03-06 18:40:44,144 INFO Starting job - generate_phonon_displacements eos deformation 3 (52ecf501-a191-4e61-9b80-06999965e135)
INFO:jobflow.core.job:Starting job - generate_phonon_displacements eos deformation 3 (52ecf501-a191-4e61-9b80-06999965e135)
[c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\core\job.py:629](file:///C:/Users/asrosen/AppData/Local/miniconda3/envs/cms/Lib/site-packages/jobflow/core/job.py:629): UserWarning: Initial magnetic moments will not be considered for the determination of the symmetry of the structure and thus will be removed now.
  response = function(*self.function_args, **self.function_kwargs)
2026-03-06 18:40:45,736 INFO Finished job - generate_phonon_displacements eos deformation 3 (52ecf501-a191-4e61-9b80-06999965e135)
INFO:jobflow.core.job:Finished job - generate_phonon_displacements eos deformation 3 (52ecf501-a191-4e61-9b80-06999965e135)
2026-03-06 18:40:45,739 INFO Starting job - Force field static eos deformation 4 (168c2744-682d-4997-bb0a-2b82bc5de744)
INFO:jobflow.core.job:Starting job - Force field static eos deformation 4 (168c2744-682d-4997-bb0a-2b82bc5de744)
2026-03-06 18:40:46,212 INFO Finished job - Force field static eos deformation 4 (168c2744-682d-4997-bb0a-2b82bc5de744)
INFO:jobflow.core.job:Finished job - Force field static eos deformation 4 (168c2744-682d-4997-bb0a-2b82bc5de744)
2026-03-06 18:40:46,214 INFO Starting job - generate_phonon_displacements eos deformation 4 (0f644b57-6ba1-4224-8fa7-fb5f0ac7de08)
INFO:jobflow.core.job:Starting job - generate_phonon_displacements eos deformation 4 (0f644b57-6ba1-4224-8fa7-fb5f0ac7de08)
[c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\core\job.py:629](file:///C:/Users/asrosen/AppData/Local/miniconda3/envs/cms/Lib/site-packages/jobflow/core/job.py:629): UserWarning: Initial magnetic moments will not be considered for the determination of the symmetry of the structure and thus will be removed now.
  response = function(*self.function_args, **self.function_kwargs)
2026-03-06 18:40:47,711 INFO Finished job - generate_phonon_displacements eos deformation 4 (0f644b57-6ba1-4224-8fa7-fb5f0ac7de08)
INFO:jobflow.core.job:Finished job - generate_phonon_displacements eos deformation 4 (0f644b57-6ba1-4224-8fa7-fb5f0ac7de08)
2026-03-06 18:40:47,714 INFO Starting job - Force field static eos deformation 5 (b6ba07ce-9e52-4293-bed1-c7b7257a2f84)
INFO:jobflow.core.job:Starting job - Force field static eos deformation 5 (b6ba07ce-9e52-4293-bed1-c7b7257a2f84)
2026-03-06 18:40:48,210 INFO Finished job - Force field static eos deformation 5 (b6ba07ce-9e52-4293-bed1-c7b7257a2f84)
INFO:jobflow.core.job:Finished job - Force field static eos deformation 5 (b6ba07ce-9e52-4293-bed1-c7b7257a2f84)
2026-03-06 18:40:48,212 INFO Starting job - generate_phonon_displacements eos deformation 5 (43d8b668-9a6e-4dad-bc6c-8336c7010446)
INFO:jobflow.core.job:Starting job - generate_phonon_displacements eos deformation 5 (43d8b668-9a6e-4dad-bc6c-8336c7010446)
[c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\core\job.py:629](file:///C:/Users/asrosen/AppData/Local/miniconda3/envs/cms/Lib/site-packages/jobflow/core/job.py:629): UserWarning: Initial magnetic moments will not be considered for the determination of the symmetry of the structure and thus will be removed now.
  response = function(*self.function_args, **self.function_kwargs)
2026-03-06 18:40:50,040 INFO Finished job - generate_phonon_displacements eos deformation 5 (43d8b668-9a6e-4dad-bc6c-8336c7010446)
INFO:jobflow.core.job:Finished job - generate_phonon_displacements eos deformation 5 (43d8b668-9a6e-4dad-bc6c-8336c7010446)
2026-03-06 18:40:50,044 INFO Starting job - Force field static eos deformation 6 (eaa177a9-eaa1-4fc6-87d0-f40b328fda9e)
INFO:jobflow.core.job:Starting job - Force field static eos deformation 6 (eaa177a9-eaa1-4fc6-87d0-f40b328fda9e)
2026-03-06 18:40:50,522 INFO Finished job - Force field static eos deformation 6 (eaa177a9-eaa1-4fc6-87d0-f40b328fda9e)
INFO:jobflow.core.job:Finished job - Force field static eos deformation 6 (eaa177a9-eaa1-4fc6-87d0-f40b328fda9e)
2026-03-06 18:40:50,524 INFO Starting job - generate_phonon_displacements eos deformation 6 (838606a2-daef-4184-81ce-f4e75264e2bd)
INFO:jobflow.core.job:Starting job - generate_phonon_displacements eos deformation 6 (838606a2-daef-4184-81ce-f4e75264e2bd)
[c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\core\job.py:629](file:///C:/Users/asrosen/AppData/Local/miniconda3/envs/cms/Lib/site-packages/jobflow/core/job.py:629): UserWarning: Initial magnetic moments will not be considered for the determination of the symmetry of the structure and thus will be removed now.
  response = function(*self.function_args, **self.function_kwargs)
2026-03-06 18:40:52,384 INFO Finished job - generate_phonon_displacements eos deformation 6 (838606a2-daef-4184-81ce-f4e75264e2bd)
INFO:jobflow.core.job:Finished job - generate_phonon_displacements eos deformation 6 (838606a2-daef-4184-81ce-f4e75264e2bd)
2026-03-06 18:40:52,389 INFO Starting job - Force field static eos deformation 7 (426c78a3-a298-40b1-90af-e7430969cb89)
INFO:jobflow.core.job:Starting job - Force field static eos deformation 7 (426c78a3-a298-40b1-90af-e7430969cb89)
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WARNING:huggingface_hub.utils._http:Warning: You are sending unauthenticated requests to the HF Hub. Please set a HF_TOKEN to enable higher rate limits and faster downloads.
2026-03-06 18:40:52,861 INFO Finished job - Force field static eos deformation 7 (426c78a3-a298-40b1-90af-e7430969cb89)
INFO:jobflow.core.job:Finished job - Force field static eos deformation 7 (426c78a3-a298-40b1-90af-e7430969cb89)
2026-03-06 18:40:52,863 INFO Starting job - generate_phonon_displacements eos deformation 7 (25800e78-cd33-4a9c-8404-e4f7f663f456)
INFO:jobflow.core.job:Starting job - generate_phonon_displacements eos deformation 7 (25800e78-cd33-4a9c-8404-e4f7f663f456)
[c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\core\job.py:629](file:///C:/Users/asrosen/AppData/Local/miniconda3/envs/cms/Lib/site-packages/jobflow/core/job.py:629): UserWarning: Initial magnetic moments will not be considered for the determination of the symmetry of the structure and thus will be removed now.
  response = function(*self.function_args, **self.function_kwargs)
2026-03-06 18:40:54,723 INFO Finished job - generate_phonon_displacements eos deformation 7 (25800e78-cd33-4a9c-8404-e4f7f663f456)
INFO:jobflow.core.job:Finished job - generate_phonon_displacements eos deformation 7 (25800e78-cd33-4a9c-8404-e4f7f663f456)
2026-03-06 18:40:54,727 INFO Starting job - run_phonon_displacements eos deformation 1 (81b8c26d-3608-4cba-8e4b-ea60544dce58)
INFO:jobflow.core.job:Starting job - run_phonon_displacements eos deformation 1 (81b8c26d-3608-4cba-8e4b-ea60544dce58)
2026-03-06 18:40:55,856 INFO Finished job - run_phonon_displacements eos deformation 1 (81b8c26d-3608-4cba-8e4b-ea60544dce58)
INFO:jobflow.core.job:Finished job - run_phonon_displacements eos deformation 1 (81b8c26d-3608-4cba-8e4b-ea60544dce58)
2026-03-06 18:40:56,214 INFO Starting job - Force field static 1/8 eos deformation 1 (ada270d9-2875-41a3-978d-7adb2a923d7f)
INFO:jobflow.core.job:Starting job - Force field static 1/8 eos deformation 1 (ada270d9-2875-41a3-978d-7adb2a923d7f)
2026-03-06 18:40:59,369 INFO Finished job - Force field static 1/8 eos deformation 1 (ada270d9-2875-41a3-978d-7adb2a923d7f)
INFO:jobflow.core.job:Finished job - Force field static 1/8 eos deformation 1 (ada270d9-2875-41a3-978d-7adb2a923d7f)
2026-03-06 18:40:59,372 INFO Starting job - Force field static 2/8 eos deformation 1 (9c02dbac-8ced-49f8-bd51-577ae031d1e7)
INFO:jobflow.core.job:Starting job - Force field static 2/8 eos deformation 1 (9c02dbac-8ced-49f8-bd51-577ae031d1e7)
2026-03-06 18:41:02,803 INFO Finished job - Force field static 2/8 eos deformation 1 (9c02dbac-8ced-49f8-bd51-577ae031d1e7)
INFO:jobflow.core.job:Finished job - Force field static 2/8 eos deformation 1 (9c02dbac-8ced-49f8-bd51-577ae031d1e7)
2026-03-06 18:41:02,807 INFO Starting job - Force field static 3/8 eos deformation 1 (8edb9a4c-3615-4d39-9f30-a38fd9f01c6a)
INFO:jobflow.core.job:Starting job - Force field static 3/8 eos deformation 1 (8edb9a4c-3615-4d39-9f30-a38fd9f01c6a)
2026-03-06 18:41:05,994 INFO Finished job - Force field static 3/8 eos deformation 1 (8edb9a4c-3615-4d39-9f30-a38fd9f01c6a)
INFO:jobflow.core.job:Finished job - Force field static 3/8 eos deformation 1 (8edb9a4c-3615-4d39-9f30-a38fd9f01c6a)
2026-03-06 18:41:05,998 INFO Starting job - Force field static 4/8 eos deformation 1 (15208f07-ba39-401f-9dde-4b555ff186a3)
INFO:jobflow.core.job:Starting job - Force field static 4/8 eos deformation 1 (15208f07-ba39-401f-9dde-4b555ff186a3)
2026-03-06 18:41:08,640 INFO Finished job - Force field static 4/8 eos deformation 1 (15208f07-ba39-401f-9dde-4b555ff186a3)
INFO:jobflow.core.job:Finished job - Force field static 4/8 eos deformation 1 (15208f07-ba39-401f-9dde-4b555ff186a3)
2026-03-06 18:41:08,643 INFO Starting job - Force field static 5/8 eos deformation 1 (ab995ab8-0b0c-4140-95b4-55ef9e42c5dd)
INFO:jobflow.core.job:Starting job - Force field static 5/8 eos deformation 1 (ab995ab8-0b0c-4140-95b4-55ef9e42c5dd)
2026-03-06 18:41:11,306 INFO Finished job - Force field static 5/8 eos deformation 1 (ab995ab8-0b0c-4140-95b4-55ef9e42c5dd)
INFO:jobflow.core.job:Finished job - Force field static 5/8 eos deformation 1 (ab995ab8-0b0c-4140-95b4-55ef9e42c5dd)
2026-03-06 18:41:11,309 INFO Starting job - Force field static 6/8 eos deformation 1 (a54ddcd8-64e2-46d6-a0d0-97b065a0cbf0)
INFO:jobflow.core.job:Starting job - Force field static 6/8 eos deformation 1 (a54ddcd8-64e2-46d6-a0d0-97b065a0cbf0)
2026-03-06 18:41:14,556 INFO Finished job - Force field static 6/8 eos deformation 1 (a54ddcd8-64e2-46d6-a0d0-97b065a0cbf0)
INFO:jobflow.core.job:Finished job - Force field static 6/8 eos deformation 1 (a54ddcd8-64e2-46d6-a0d0-97b065a0cbf0)
2026-03-06 18:41:14,560 INFO Starting job - Force field static 7/8 eos deformation 1 (aa880d5d-1393-495a-a703-e633363167fe)
INFO:jobflow.core.job:Starting job - Force field static 7/8 eos deformation 1 (aa880d5d-1393-495a-a703-e633363167fe)
2026-03-06 18:41:17,545 INFO Finished job - Force field static 7/8 eos deformation 1 (aa880d5d-1393-495a-a703-e633363167fe)
INFO:jobflow.core.job:Finished job - Force field static 7/8 eos deformation 1 (aa880d5d-1393-495a-a703-e633363167fe)
2026-03-06 18:41:17,549 INFO Starting job - Force field static 8/8 eos deformation 1 (afb1e622-3f4f-452b-9484-4aedab5d0815)
INFO:jobflow.core.job:Starting job - Force field static 8/8 eos deformation 1 (afb1e622-3f4f-452b-9484-4aedab5d0815)
2026-03-06 18:41:21,254 INFO Finished job - Force field static 8/8 eos deformation 1 (afb1e622-3f4f-452b-9484-4aedab5d0815)
INFO:jobflow.core.job:Finished job - Force field static 8/8 eos deformation 1 (afb1e622-3f4f-452b-9484-4aedab5d0815)
2026-03-06 18:41:21,257 INFO Starting job - store_inputs eos deformation 1 (81b8c26d-3608-4cba-8e4b-ea60544dce58, 2)
INFO:jobflow.core.job:Starting job - store_inputs eos deformation 1 (81b8c26d-3608-4cba-8e4b-ea60544dce58, 2)
2026-03-06 18:41:21,261 INFO Finished job - store_inputs eos deformation 1 (81b8c26d-3608-4cba-8e4b-ea60544dce58, 2)
INFO:jobflow.core.job:Finished job - store_inputs eos deformation 1 (81b8c26d-3608-4cba-8e4b-ea60544dce58, 2)
2026-03-06 18:41:21,263 INFO Starting job - run_phonon_displacements eos deformation 2 (f31544b4-a02b-45f3-a532-b041dc4be7ff)
INFO:jobflow.core.job:Starting job - run_phonon_displacements eos deformation 2 (f31544b4-a02b-45f3-a532-b041dc4be7ff)
2026-03-06 18:41:21,971 INFO Finished job - run_phonon_displacements eos deformation 2 (f31544b4-a02b-45f3-a532-b041dc4be7ff)
INFO:jobflow.core.job:Finished job - run_phonon_displacements eos deformation 2 (f31544b4-a02b-45f3-a532-b041dc4be7ff)
2026-03-06 18:41:22,136 INFO Starting job - Force field static 1/4 eos deformation 2 (802e878a-e9bf-41f7-8bb3-4c63c675cd37)
INFO:jobflow.core.job:Starting job - Force field static 1/4 eos deformation 2 (802e878a-e9bf-41f7-8bb3-4c63c675cd37)
2026-03-06 18:41:25,225 INFO Finished job - Force field static 1/4 eos deformation 2 (802e878a-e9bf-41f7-8bb3-4c63c675cd37)
INFO:jobflow.core.job:Finished job - Force field static 1/4 eos deformation 2 (802e878a-e9bf-41f7-8bb3-4c63c675cd37)
2026-03-06 18:41:25,230 INFO Starting job - Force field static 2/4 eos deformation 2 (dcc13da7-b671-4164-8aa9-a29c91eb4255)
INFO:jobflow.core.job:Starting job - Force field static 2/4 eos deformation 2 (dcc13da7-b671-4164-8aa9-a29c91eb4255)
2026-03-06 18:41:29,163 INFO Finished job - Force field static 2/4 eos deformation 2 (dcc13da7-b671-4164-8aa9-a29c91eb4255)
INFO:jobflow.core.job:Finished job - Force field static 2/4 eos deformation 2 (dcc13da7-b671-4164-8aa9-a29c91eb4255)
2026-03-06 18:41:29,167 INFO Starting job - Force field static 3/4 eos deformation 2 (b00777ee-93ca-43e8-820a-4498b5d052ee)
INFO:jobflow.core.job:Starting job - Force field static 3/4 eos deformation 2 (b00777ee-93ca-43e8-820a-4498b5d052ee)
2026-03-06 18:41:32,527 INFO Finished job - Force field static 3/4 eos deformation 2 (b00777ee-93ca-43e8-820a-4498b5d052ee)
INFO:jobflow.core.job:Finished job - Force field static 3/4 eos deformation 2 (b00777ee-93ca-43e8-820a-4498b5d052ee)
2026-03-06 18:41:32,542 INFO Starting job - Force field static 4/4 eos deformation 2 (45b6548e-d4c1-40e0-aed8-0e9e5380e526)
INFO:jobflow.core.job:Starting job - Force field static 4/4 eos deformation 2 (45b6548e-d4c1-40e0-aed8-0e9e5380e526)
2026-03-06 18:41:36,225 INFO Finished job - Force field static 4/4 eos deformation 2 (45b6548e-d4c1-40e0-aed8-0e9e5380e526)
INFO:jobflow.core.job:Finished job - Force field static 4/4 eos deformation 2 (45b6548e-d4c1-40e0-aed8-0e9e5380e526)
2026-03-06 18:41:36,229 INFO Starting job - store_inputs eos deformation 2 (f31544b4-a02b-45f3-a532-b041dc4be7ff, 2)
INFO:jobflow.core.job:Starting job - store_inputs eos deformation 2 (f31544b4-a02b-45f3-a532-b041dc4be7ff, 2)
2026-03-06 18:41:36,233 INFO Finished job - store_inputs eos deformation 2 (f31544b4-a02b-45f3-a532-b041dc4be7ff, 2)
INFO:jobflow.core.job:Finished job - store_inputs eos deformation 2 (f31544b4-a02b-45f3-a532-b041dc4be7ff, 2)
2026-03-06 18:41:36,235 INFO Starting job - run_phonon_displacements eos deformation 3 (e89629a6-edf6-4448-8130-263253eadc58)
INFO:jobflow.core.job:Starting job - run_phonon_displacements eos deformation 3 (e89629a6-edf6-4448-8130-263253eadc58)
2026-03-06 18:41:37,275 INFO Finished job - run_phonon_displacements eos deformation 3 (e89629a6-edf6-4448-8130-263253eadc58)
INFO:jobflow.core.job:Finished job - run_phonon_displacements eos deformation 3 (e89629a6-edf6-4448-8130-263253eadc58)
2026-03-06 18:41:37,606 INFO Starting job - Force field static 1/6 eos deformation 3 (7d016bc4-7601-46ba-8a74-93bf1cdfba6f)
INFO:jobflow.core.job:Starting job - Force field static 1/6 eos deformation 3 (7d016bc4-7601-46ba-8a74-93bf1cdfba6f)
2026-03-06 18:41:40,899 INFO Finished job - Force field static 1/6 eos deformation 3 (7d016bc4-7601-46ba-8a74-93bf1cdfba6f)
INFO:jobflow.core.job:Finished job - Force field static 1/6 eos deformation 3 (7d016bc4-7601-46ba-8a74-93bf1cdfba6f)
2026-03-06 18:41:40,903 INFO Starting job - Force field static 2/6 eos deformation 3 (b8163628-4c07-4710-9c78-e50ab0247234)
INFO:jobflow.core.job:Starting job - Force field static 2/6 eos deformation 3 (b8163628-4c07-4710-9c78-e50ab0247234)
2026-03-06 18:41:44,719 INFO Finished job - Force field static 2/6 eos deformation 3 (b8163628-4c07-4710-9c78-e50ab0247234)
INFO:jobflow.core.job:Finished job - Force field static 2/6 eos deformation 3 (b8163628-4c07-4710-9c78-e50ab0247234)
2026-03-06 18:41:44,723 INFO Starting job - Force field static 3/6 eos deformation 3 (df4397fa-3b3b-4476-b99a-d164ade6f0b6)
INFO:jobflow.core.job:Starting job - Force field static 3/6 eos deformation 3 (df4397fa-3b3b-4476-b99a-d164ade6f0b6)
2026-03-06 18:41:47,768 INFO Finished job - Force field static 3/6 eos deformation 3 (df4397fa-3b3b-4476-b99a-d164ade6f0b6)
INFO:jobflow.core.job:Finished job - Force field static 3/6 eos deformation 3 (df4397fa-3b3b-4476-b99a-d164ade6f0b6)
2026-03-06 18:41:47,771 INFO Starting job - Force field static 4/6 eos deformation 3 (8f69e1ad-50a7-43f8-862d-f4f989253745)
INFO:jobflow.core.job:Starting job - Force field static 4/6 eos deformation 3 (8f69e1ad-50a7-43f8-862d-f4f989253745)
2026-03-06 18:41:50,891 INFO Finished job - Force field static 4/6 eos deformation 3 (8f69e1ad-50a7-43f8-862d-f4f989253745)
INFO:jobflow.core.job:Finished job - Force field static 4/6 eos deformation 3 (8f69e1ad-50a7-43f8-862d-f4f989253745)
2026-03-06 18:41:50,894 INFO Starting job - Force field static 5/6 eos deformation 3 (9345562b-0d4a-4f13-818a-6f32fc0e57af)
INFO:jobflow.core.job:Starting job - Force field static 5/6 eos deformation 3 (9345562b-0d4a-4f13-818a-6f32fc0e57af)
2026-03-06 18:41:54,639 INFO Finished job - Force field static 5/6 eos deformation 3 (9345562b-0d4a-4f13-818a-6f32fc0e57af)
INFO:jobflow.core.job:Finished job - Force field static 5/6 eos deformation 3 (9345562b-0d4a-4f13-818a-6f32fc0e57af)
2026-03-06 18:41:54,642 INFO Starting job - Force field static 6/6 eos deformation 3 (65135112-18dc-4acf-b125-bb1f43e4de74)
INFO:jobflow.core.job:Starting job - Force field static 6/6 eos deformation 3 (65135112-18dc-4acf-b125-bb1f43e4de74)
2026-03-06 18:41:57,616 INFO Finished job - Force field static 6/6 eos deformation 3 (65135112-18dc-4acf-b125-bb1f43e4de74)
INFO:jobflow.core.job:Finished job - Force field static 6/6 eos deformation 3 (65135112-18dc-4acf-b125-bb1f43e4de74)
2026-03-06 18:41:57,620 INFO Starting job - store_inputs eos deformation 3 (e89629a6-edf6-4448-8130-263253eadc58, 2)
INFO:jobflow.core.job:Starting job - store_inputs eos deformation 3 (e89629a6-edf6-4448-8130-263253eadc58, 2)
2026-03-06 18:41:57,625 INFO Finished job - store_inputs eos deformation 3 (e89629a6-edf6-4448-8130-263253eadc58, 2)
INFO:jobflow.core.job:Finished job - store_inputs eos deformation 3 (e89629a6-edf6-4448-8130-263253eadc58, 2)
2026-03-06 18:41:57,627 INFO Starting job - run_phonon_displacements eos deformation 4 (092de504-31c5-4562-a581-133b1f1c77e4)
INFO:jobflow.core.job:Starting job - run_phonon_displacements eos deformation 4 (092de504-31c5-4562-a581-133b1f1c77e4)
2026-03-06 18:41:59,119 INFO Finished job - run_phonon_displacements eos deformation 4 (092de504-31c5-4562-a581-133b1f1c77e4)
INFO:jobflow.core.job:Finished job - run_phonon_displacements eos deformation 4 (092de504-31c5-4562-a581-133b1f1c77e4)
2026-03-06 18:41:59,526 INFO Starting job - Force field static 1/8 eos deformation 4 (ff5a7041-458d-4623-be26-0b405458c3ec)
INFO:jobflow.core.job:Starting job - Force field static 1/8 eos deformation 4 (ff5a7041-458d-4623-be26-0b405458c3ec)
2026-03-06 18:42:03,287 INFO Finished job - Force field static 1/8 eos deformation 4 (ff5a7041-458d-4623-be26-0b405458c3ec)
INFO:jobflow.core.job:Finished job - Force field static 1/8 eos deformation 4 (ff5a7041-458d-4623-be26-0b405458c3ec)
2026-03-06 18:42:03,291 INFO Starting job - Force field static 2/8 eos deformation 4 (bdc03027-6955-4d72-a42a-a9105efdb31b)
INFO:jobflow.core.job:Starting job - Force field static 2/8 eos deformation 4 (bdc03027-6955-4d72-a42a-a9105efdb31b)
2026-03-06 18:42:06,305 INFO Finished job - Force field static 2/8 eos deformation 4 (bdc03027-6955-4d72-a42a-a9105efdb31b)
INFO:jobflow.core.job:Finished job - Force field static 2/8 eos deformation 4 (bdc03027-6955-4d72-a42a-a9105efdb31b)
2026-03-06 18:42:06,308 INFO Starting job - Force field static 3/8 eos deformation 4 (a9b70afb-cb6a-4887-bb4a-1a4d8e5feced)
INFO:jobflow.core.job:Starting job - Force field static 3/8 eos deformation 4 (a9b70afb-cb6a-4887-bb4a-1a4d8e5feced)
2026-03-06 18:42:09,287 INFO Finished job - Force field static 3/8 eos deformation 4 (a9b70afb-cb6a-4887-bb4a-1a4d8e5feced)
INFO:jobflow.core.job:Finished job - Force field static 3/8 eos deformation 4 (a9b70afb-cb6a-4887-bb4a-1a4d8e5feced)
2026-03-06 18:42:09,290 INFO Starting job - Force field static 4/8 eos deformation 4 (9d042945-3960-4d9d-b134-1b8f31724f9d)
INFO:jobflow.core.job:Starting job - Force field static 4/8 eos deformation 4 (9d042945-3960-4d9d-b134-1b8f31724f9d)
2026-03-06 18:42:12,974 INFO Finished job - Force field static 4/8 eos deformation 4 (9d042945-3960-4d9d-b134-1b8f31724f9d)
INFO:jobflow.core.job:Finished job - Force field static 4/8 eos deformation 4 (9d042945-3960-4d9d-b134-1b8f31724f9d)
2026-03-06 18:42:12,978 INFO Starting job - Force field static 5/8 eos deformation 4 (aba7f423-ccf3-4217-a83b-0f4f0b1786a1)
INFO:jobflow.core.job:Starting job - Force field static 5/8 eos deformation 4 (aba7f423-ccf3-4217-a83b-0f4f0b1786a1)
2026-03-06 18:42:16,055 INFO Finished job - Force field static 5/8 eos deformation 4 (aba7f423-ccf3-4217-a83b-0f4f0b1786a1)
INFO:jobflow.core.job:Finished job - Force field static 5/8 eos deformation 4 (aba7f423-ccf3-4217-a83b-0f4f0b1786a1)
2026-03-06 18:42:16,059 INFO Starting job - Force field static 6/8 eos deformation 4 (1c6321d1-cc4f-4ada-bafa-3704506ec63c)
INFO:jobflow.core.job:Starting job - Force field static 6/8 eos deformation 4 (1c6321d1-cc4f-4ada-bafa-3704506ec63c)
2026-03-06 18:42:19,325 INFO Finished job - Force field static 6/8 eos deformation 4 (1c6321d1-cc4f-4ada-bafa-3704506ec63c)
INFO:jobflow.core.job:Finished job - Force field static 6/8 eos deformation 4 (1c6321d1-cc4f-4ada-bafa-3704506ec63c)
2026-03-06 18:42:19,329 INFO Starting job - Force field static 7/8 eos deformation 4 (fb23593a-1849-4393-beee-1394a6e75426)
INFO:jobflow.core.job:Starting job - Force field static 7/8 eos deformation 4 (fb23593a-1849-4393-beee-1394a6e75426)
2026-03-06 18:42:23,068 INFO Finished job - Force field static 7/8 eos deformation 4 (fb23593a-1849-4393-beee-1394a6e75426)
INFO:jobflow.core.job:Finished job - Force field static 7/8 eos deformation 4 (fb23593a-1849-4393-beee-1394a6e75426)
2026-03-06 18:42:23,072 INFO Starting job - Force field static 8/8 eos deformation 4 (47e347ed-bc6b-480c-b3f2-d8547ba0c5b1)
INFO:jobflow.core.job:Starting job - Force field static 8/8 eos deformation 4 (47e347ed-bc6b-480c-b3f2-d8547ba0c5b1)
2026-03-06 18:42:26,311 INFO Finished job - Force field static 8/8 eos deformation 4 (47e347ed-bc6b-480c-b3f2-d8547ba0c5b1)
INFO:jobflow.core.job:Finished job - Force field static 8/8 eos deformation 4 (47e347ed-bc6b-480c-b3f2-d8547ba0c5b1)
2026-03-06 18:42:26,318 INFO Starting job - store_inputs eos deformation 4 (092de504-31c5-4562-a581-133b1f1c77e4, 2)
INFO:jobflow.core.job:Starting job - store_inputs eos deformation 4 (092de504-31c5-4562-a581-133b1f1c77e4, 2)
2026-03-06 18:42:26,324 INFO Finished job - store_inputs eos deformation 4 (092de504-31c5-4562-a581-133b1f1c77e4, 2)
INFO:jobflow.core.job:Finished job - store_inputs eos deformation 4 (092de504-31c5-4562-a581-133b1f1c77e4, 2)
2026-03-06 18:42:26,327 INFO Starting job - run_phonon_displacements eos deformation 5 (2f6c0aa6-4d9b-4da9-843b-073b76b0299b)
INFO:jobflow.core.job:Starting job - run_phonon_displacements eos deformation 5 (2f6c0aa6-4d9b-4da9-843b-073b76b0299b)
2026-03-06 18:42:27,768 INFO Finished job - run_phonon_displacements eos deformation 5 (2f6c0aa6-4d9b-4da9-843b-073b76b0299b)
INFO:jobflow.core.job:Finished job - run_phonon_displacements eos deformation 5 (2f6c0aa6-4d9b-4da9-843b-073b76b0299b)
2026-03-06 18:42:28,158 INFO Starting job - Force field static 1/8 eos deformation 5 (0cbf9a64-ff6d-4842-9782-6c76cef5b018)
INFO:jobflow.core.job:Starting job - Force field static 1/8 eos deformation 5 (0cbf9a64-ff6d-4842-9782-6c76cef5b018)
2026-03-06 18:42:31,725 INFO Finished job - Force field static 1/8 eos deformation 5 (0cbf9a64-ff6d-4842-9782-6c76cef5b018)
INFO:jobflow.core.job:Finished job - Force field static 1/8 eos deformation 5 (0cbf9a64-ff6d-4842-9782-6c76cef5b018)
2026-03-06 18:42:31,729 INFO Starting job - Force field static 2/8 eos deformation 5 (dbf949fa-92a4-4ce9-8c50-c8a01530663d)
INFO:jobflow.core.job:Starting job - Force field static 2/8 eos deformation 5 (dbf949fa-92a4-4ce9-8c50-c8a01530663d)
2026-03-06 18:42:34,802 INFO Finished job - Force field static 2/8 eos deformation 5 (dbf949fa-92a4-4ce9-8c50-c8a01530663d)
INFO:jobflow.core.job:Finished job - Force field static 2/8 eos deformation 5 (dbf949fa-92a4-4ce9-8c50-c8a01530663d)
2026-03-06 18:42:34,805 INFO Starting job - Force field static 3/8 eos deformation 5 (62048a68-b018-46d4-bf7d-d3007efb0b5b)
INFO:jobflow.core.job:Starting job - Force field static 3/8 eos deformation 5 (62048a68-b018-46d4-bf7d-d3007efb0b5b)
2026-03-06 18:42:37,769 INFO Finished job - Force field static 3/8 eos deformation 5 (62048a68-b018-46d4-bf7d-d3007efb0b5b)
INFO:jobflow.core.job:Finished job - Force field static 3/8 eos deformation 5 (62048a68-b018-46d4-bf7d-d3007efb0b5b)
2026-03-06 18:42:37,772 INFO Starting job - Force field static 4/8 eos deformation 5 (06acac38-8aee-4018-aa98-f552de3234e4)
INFO:jobflow.core.job:Starting job - Force field static 4/8 eos deformation 5 (06acac38-8aee-4018-aa98-f552de3234e4)
2026-03-06 18:42:41,513 INFO Finished job - Force field static 4/8 eos deformation 5 (06acac38-8aee-4018-aa98-f552de3234e4)
INFO:jobflow.core.job:Finished job - Force field static 4/8 eos deformation 5 (06acac38-8aee-4018-aa98-f552de3234e4)
2026-03-06 18:42:41,516 INFO Starting job - Force field static 5/8 eos deformation 5 (8978e181-d7ae-4ff1-8043-6e53b74cf38b)
INFO:jobflow.core.job:Starting job - Force field static 5/8 eos deformation 5 (8978e181-d7ae-4ff1-8043-6e53b74cf38b)
2026-03-06 18:42:44,462 INFO Finished job - Force field static 5/8 eos deformation 5 (8978e181-d7ae-4ff1-8043-6e53b74cf38b)
INFO:jobflow.core.job:Finished job - Force field static 5/8 eos deformation 5 (8978e181-d7ae-4ff1-8043-6e53b74cf38b)
2026-03-06 18:42:44,467 INFO Starting job - Force field static 6/8 eos deformation 5 (c1c670a4-70e1-40bf-a92f-3b62e6d72eec)
INFO:jobflow.core.job:Starting job - Force field static 6/8 eos deformation 5 (c1c670a4-70e1-40bf-a92f-3b62e6d72eec)
2026-03-06 18:42:47,615 INFO Finished job - Force field static 6/8 eos deformation 5 (c1c670a4-70e1-40bf-a92f-3b62e6d72eec)
INFO:jobflow.core.job:Finished job - Force field static 6/8 eos deformation 5 (c1c670a4-70e1-40bf-a92f-3b62e6d72eec)
2026-03-06 18:42:47,619 INFO Starting job - Force field static 7/8 eos deformation 5 (1119b5e6-58a4-4b87-90ec-f8b8c739d0c1)
INFO:jobflow.core.job:Starting job - Force field static 7/8 eos deformation 5 (1119b5e6-58a4-4b87-90ec-f8b8c739d0c1)
2026-03-06 18:42:50,857 INFO Finished job - Force field static 7/8 eos deformation 5 (1119b5e6-58a4-4b87-90ec-f8b8c739d0c1)
INFO:jobflow.core.job:Finished job - Force field static 7/8 eos deformation 5 (1119b5e6-58a4-4b87-90ec-f8b8c739d0c1)
2026-03-06 18:42:50,860 INFO Starting job - Force field static 8/8 eos deformation 5 (55e437cb-664f-4f1b-a7ae-e2f688498689)
INFO:jobflow.core.job:Starting job - Force field static 8/8 eos deformation 5 (55e437cb-664f-4f1b-a7ae-e2f688498689)
2026-03-06 18:42:54,483 INFO Finished job - Force field static 8/8 eos deformation 5 (55e437cb-664f-4f1b-a7ae-e2f688498689)
INFO:jobflow.core.job:Finished job - Force field static 8/8 eos deformation 5 (55e437cb-664f-4f1b-a7ae-e2f688498689)
2026-03-06 18:42:54,488 INFO Starting job - store_inputs eos deformation 5 (2f6c0aa6-4d9b-4da9-843b-073b76b0299b, 2)
INFO:jobflow.core.job:Starting job - store_inputs eos deformation 5 (2f6c0aa6-4d9b-4da9-843b-073b76b0299b, 2)
2026-03-06 18:42:54,493 INFO Finished job - store_inputs eos deformation 5 (2f6c0aa6-4d9b-4da9-843b-073b76b0299b, 2)
INFO:jobflow.core.job:Finished job - store_inputs eos deformation 5 (2f6c0aa6-4d9b-4da9-843b-073b76b0299b, 2)
2026-03-06 18:42:54,496 INFO Starting job - run_phonon_displacements eos deformation 6 (4758009c-cbdb-4f0a-b76a-147c159f62ee)
INFO:jobflow.core.job:Starting job - run_phonon_displacements eos deformation 6 (4758009c-cbdb-4f0a-b76a-147c159f62ee)
2026-03-06 18:42:55,862 INFO Finished job - run_phonon_displacements eos deformation 6 (4758009c-cbdb-4f0a-b76a-147c159f62ee)
INFO:jobflow.core.job:Finished job - run_phonon_displacements eos deformation 6 (4758009c-cbdb-4f0a-b76a-147c159f62ee)
2026-03-06 18:42:56,263 INFO Starting job - Force field static 1/8 eos deformation 6 (6ca96ad0-ff1c-433d-a023-90ca33a26374)
INFO:jobflow.core.job:Starting job - Force field static 1/8 eos deformation 6 (6ca96ad0-ff1c-433d-a023-90ca33a26374)
2026-03-06 18:42:59,561 INFO Finished job - Force field static 1/8 eos deformation 6 (6ca96ad0-ff1c-433d-a023-90ca33a26374)
INFO:jobflow.core.job:Finished job - Force field static 1/8 eos deformation 6 (6ca96ad0-ff1c-433d-a023-90ca33a26374)
2026-03-06 18:42:59,564 INFO Starting job - Force field static 2/8 eos deformation 6 (431768bc-9f1c-4706-8a7a-7cd76f0a2cbb)
INFO:jobflow.core.job:Starting job - Force field static 2/8 eos deformation 6 (431768bc-9f1c-4706-8a7a-7cd76f0a2cbb)
2026-03-06 18:43:03,564 INFO Finished job - Force field static 2/8 eos deformation 6 (431768bc-9f1c-4706-8a7a-7cd76f0a2cbb)
INFO:jobflow.core.job:Finished job - Force field static 2/8 eos deformation 6 (431768bc-9f1c-4706-8a7a-7cd76f0a2cbb)
2026-03-06 18:43:03,568 INFO Starting job - Force field static 3/8 eos deformation 6 (793c5a1a-1ee3-44f3-aa1a-890e15c55270)
INFO:jobflow.core.job:Starting job - Force field static 3/8 eos deformation 6 (793c5a1a-1ee3-44f3-aa1a-890e15c55270)
2026-03-06 18:43:06,739 INFO Finished job - Force field static 3/8 eos deformation 6 (793c5a1a-1ee3-44f3-aa1a-890e15c55270)
INFO:jobflow.core.job:Finished job - Force field static 3/8 eos deformation 6 (793c5a1a-1ee3-44f3-aa1a-890e15c55270)
2026-03-06 18:43:06,744 INFO Starting job - Force field static 4/8 eos deformation 6 (297a495f-2f04-4079-9d6d-e4db5d2c9bca)
INFO:jobflow.core.job:Starting job - Force field static 4/8 eos deformation 6 (297a495f-2f04-4079-9d6d-e4db5d2c9bca)
2026-03-06 18:43:10,515 INFO Finished job - Force field static 4/8 eos deformation 6 (297a495f-2f04-4079-9d6d-e4db5d2c9bca)
INFO:jobflow.core.job:Finished job - Force field static 4/8 eos deformation 6 (297a495f-2f04-4079-9d6d-e4db5d2c9bca)
2026-03-06 18:43:10,519 INFO Starting job - Force field static 5/8 eos deformation 6 (596c4f59-a7bf-4203-8803-ca6b8618484d)
INFO:jobflow.core.job:Starting job - Force field static 5/8 eos deformation 6 (596c4f59-a7bf-4203-8803-ca6b8618484d)
2026-03-06 18:43:13,811 INFO Finished job - Force field static 5/8 eos deformation 6 (596c4f59-a7bf-4203-8803-ca6b8618484d)
INFO:jobflow.core.job:Finished job - Force field static 5/8 eos deformation 6 (596c4f59-a7bf-4203-8803-ca6b8618484d)
2026-03-06 18:43:13,815 INFO Starting job - Force field static 6/8 eos deformation 6 (cad3e315-234b-4c5d-ba81-ea97becf2d9b)
INFO:jobflow.core.job:Starting job - Force field static 6/8 eos deformation 6 (cad3e315-234b-4c5d-ba81-ea97becf2d9b)
2026-03-06 18:43:17,856 INFO Finished job - Force field static 6/8 eos deformation 6 (cad3e315-234b-4c5d-ba81-ea97becf2d9b)
INFO:jobflow.core.job:Finished job - Force field static 6/8 eos deformation 6 (cad3e315-234b-4c5d-ba81-ea97becf2d9b)
2026-03-06 18:43:17,860 INFO Starting job - Force field static 7/8 eos deformation 6 (524511a5-cbe5-4c7e-b991-47e81a06bb2c)
INFO:jobflow.core.job:Starting job - Force field static 7/8 eos deformation 6 (524511a5-cbe5-4c7e-b991-47e81a06bb2c)
2026-03-06 18:43:21,130 INFO Finished job - Force field static 7/8 eos deformation 6 (524511a5-cbe5-4c7e-b991-47e81a06bb2c)
INFO:jobflow.core.job:Finished job - Force field static 7/8 eos deformation 6 (524511a5-cbe5-4c7e-b991-47e81a06bb2c)
2026-03-06 18:43:21,133 INFO Starting job - Force field static 8/8 eos deformation 6 (140223c2-ba0a-463f-bac5-01336ab63898)
INFO:jobflow.core.job:Starting job - Force field static 8/8 eos deformation 6 (140223c2-ba0a-463f-bac5-01336ab63898)
2026-03-06 18:43:24,190 INFO Finished job - Force field static 8/8 eos deformation 6 (140223c2-ba0a-463f-bac5-01336ab63898)
INFO:jobflow.core.job:Finished job - Force field static 8/8 eos deformation 6 (140223c2-ba0a-463f-bac5-01336ab63898)
2026-03-06 18:43:24,195 INFO Starting job - store_inputs eos deformation 6 (4758009c-cbdb-4f0a-b76a-147c159f62ee, 2)
INFO:jobflow.core.job:Starting job - store_inputs eos deformation 6 (4758009c-cbdb-4f0a-b76a-147c159f62ee, 2)
2026-03-06 18:43:24,198 INFO Finished job - store_inputs eos deformation 6 (4758009c-cbdb-4f0a-b76a-147c159f62ee, 2)
INFO:jobflow.core.job:Finished job - store_inputs eos deformation 6 (4758009c-cbdb-4f0a-b76a-147c159f62ee, 2)
2026-03-06 18:43:24,200 INFO Starting job - run_phonon_displacements eos deformation 7 (bb39951f-5736-48e4-b8ce-a8298754a784)
INFO:jobflow.core.job:Starting job - run_phonon_displacements eos deformation 7 (bb39951f-5736-48e4-b8ce-a8298754a784)
2026-03-06 18:43:25,736 INFO Finished job - run_phonon_displacements eos deformation 7 (bb39951f-5736-48e4-b8ce-a8298754a784)
INFO:jobflow.core.job:Finished job - run_phonon_displacements eos deformation 7 (bb39951f-5736-48e4-b8ce-a8298754a784)
2026-03-06 18:43:26,178 INFO Starting job - Force field static 1/8 eos deformation 7 (97a3e94c-6854-484e-b7f9-2c31c3b6e2fc)
INFO:jobflow.core.job:Starting job - Force field static 1/8 eos deformation 7 (97a3e94c-6854-484e-b7f9-2c31c3b6e2fc)
2026-03-06 18:43:29,849 INFO Finished job - Force field static 1/8 eos deformation 7 (97a3e94c-6854-484e-b7f9-2c31c3b6e2fc)
INFO:jobflow.core.job:Finished job - Force field static 1/8 eos deformation 7 (97a3e94c-6854-484e-b7f9-2c31c3b6e2fc)
2026-03-06 18:43:29,853 INFO Starting job - Force field static 2/8 eos deformation 7 (9ef52d78-7eee-4287-a50e-eec9aee676b7)
INFO:jobflow.core.job:Starting job - Force field static 2/8 eos deformation 7 (9ef52d78-7eee-4287-a50e-eec9aee676b7)
2026-03-06 18:43:32,930 INFO Finished job - Force field static 2/8 eos deformation 7 (9ef52d78-7eee-4287-a50e-eec9aee676b7)
INFO:jobflow.core.job:Finished job - Force field static 2/8 eos deformation 7 (9ef52d78-7eee-4287-a50e-eec9aee676b7)
2026-03-06 18:43:32,933 INFO Starting job - Force field static 3/8 eos deformation 7 (a00cbff5-3868-4329-a96b-f0b63af73d49)
INFO:jobflow.core.job:Starting job - Force field static 3/8 eos deformation 7 (a00cbff5-3868-4329-a96b-f0b63af73d49)
2026-03-06 18:43:36,044 INFO Finished job - Force field static 3/8 eos deformation 7 (a00cbff5-3868-4329-a96b-f0b63af73d49)
INFO:jobflow.core.job:Finished job - Force field static 3/8 eos deformation 7 (a00cbff5-3868-4329-a96b-f0b63af73d49)
2026-03-06 18:43:36,047 INFO Starting job - Force field static 4/8 eos deformation 7 (243b2130-1b87-4d1d-a2b3-19b9e902e4a5)
INFO:jobflow.core.job:Starting job - Force field static 4/8 eos deformation 7 (243b2130-1b87-4d1d-a2b3-19b9e902e4a5)
2026-03-06 18:43:39,107 INFO Finished job - Force field static 4/8 eos deformation 7 (243b2130-1b87-4d1d-a2b3-19b9e902e4a5)
INFO:jobflow.core.job:Finished job - Force field static 4/8 eos deformation 7 (243b2130-1b87-4d1d-a2b3-19b9e902e4a5)
2026-03-06 18:43:39,110 INFO Starting job - Force field static 5/8 eos deformation 7 (e8509ad9-36e5-45fb-9011-cc295da6a6ff)
INFO:jobflow.core.job:Starting job - Force field static 5/8 eos deformation 7 (e8509ad9-36e5-45fb-9011-cc295da6a6ff)
2026-03-06 18:43:42,840 INFO Finished job - Force field static 5/8 eos deformation 7 (e8509ad9-36e5-45fb-9011-cc295da6a6ff)
INFO:jobflow.core.job:Finished job - Force field static 5/8 eos deformation 7 (e8509ad9-36e5-45fb-9011-cc295da6a6ff)
2026-03-06 18:43:42,845 INFO Starting job - Force field static 6/8 eos deformation 7 (1b2f8674-7a20-40c5-a902-75ef85e8403a)
INFO:jobflow.core.job:Starting job - Force field static 6/8 eos deformation 7 (1b2f8674-7a20-40c5-a902-75ef85e8403a)
2026-03-06 18:43:45,824 INFO Finished job - Force field static 6/8 eos deformation 7 (1b2f8674-7a20-40c5-a902-75ef85e8403a)
INFO:jobflow.core.job:Finished job - Force field static 6/8 eos deformation 7 (1b2f8674-7a20-40c5-a902-75ef85e8403a)
2026-03-06 18:43:45,827 INFO Starting job - Force field static 7/8 eos deformation 7 (c42523cb-e019-4faf-80fe-f931cc133b44)
INFO:jobflow.core.job:Starting job - Force field static 7/8 eos deformation 7 (c42523cb-e019-4faf-80fe-f931cc133b44)
2026-03-06 18:43:48,754 INFO Finished job - Force field static 7/8 eos deformation 7 (c42523cb-e019-4faf-80fe-f931cc133b44)
INFO:jobflow.core.job:Finished job - Force field static 7/8 eos deformation 7 (c42523cb-e019-4faf-80fe-f931cc133b44)
2026-03-06 18:43:48,757 INFO Starting job - Force field static 8/8 eos deformation 7 (86e3e6be-03f0-48ca-a67b-04f37747b7d8)
INFO:jobflow.core.job:Starting job - Force field static 8/8 eos deformation 7 (86e3e6be-03f0-48ca-a67b-04f37747b7d8)
2026-03-06 18:43:51,780 INFO Finished job - Force field static 8/8 eos deformation 7 (86e3e6be-03f0-48ca-a67b-04f37747b7d8)
INFO:jobflow.core.job:Finished job - Force field static 8/8 eos deformation 7 (86e3e6be-03f0-48ca-a67b-04f37747b7d8)
2026-03-06 18:43:51,793 INFO Starting job - store_inputs eos deformation 7 (bb39951f-5736-48e4-b8ce-a8298754a784, 2)
INFO:jobflow.core.job:Starting job - store_inputs eos deformation 7 (bb39951f-5736-48e4-b8ce-a8298754a784, 2)
2026-03-06 18:43:51,798 INFO Finished job - store_inputs eos deformation 7 (bb39951f-5736-48e4-b8ce-a8298754a784, 2)
INFO:jobflow.core.job:Finished job - store_inputs eos deformation 7 (bb39951f-5736-48e4-b8ce-a8298754a784, 2)
2026-03-06 18:43:51,800 INFO Starting job - generate_frequencies_eigenvectors eos deformation 1 (c7088660-5667-41c3-a15f-cd77f6a2428c)
INFO:jobflow.core.job:Starting job - generate_frequencies_eigenvectors eos deformation 1 (c7088660-5667-41c3-a15f-cd77f6a2428c)
WARNING:matplotlib.backends.backend_ps:The PostScript backend does not support transparency; partially transparent artists will be rendered opaque.
2026-03-06 18:46:33,439 INFO Finished job - generate_frequencies_eigenvectors eos deformation 1 (c7088660-5667-41c3-a15f-cd77f6a2428c)
INFO:jobflow.core.job:Finished job - generate_frequencies_eigenvectors eos deformation 1 (c7088660-5667-41c3-a15f-cd77f6a2428c)
2026-03-06 18:46:33,674 INFO Starting job - generate_frequencies_eigenvectors eos deformation 2 (9b0232ec-48e5-4196-a979-0dbe1b2c7c9c)
INFO:jobflow.core.job:Starting job - generate_frequencies_eigenvectors eos deformation 2 (9b0232ec-48e5-4196-a979-0dbe1b2c7c9c)
WARNING:matplotlib.backends.backend_ps:The PostScript backend does not support transparency; partially transparent artists will be rendered opaque.
2026-03-06 18:48:39,776 INFO Finished job - generate_frequencies_eigenvectors eos deformation 2 (9b0232ec-48e5-4196-a979-0dbe1b2c7c9c)
INFO:jobflow.core.job:Finished job - generate_frequencies_eigenvectors eos deformation 2 (9b0232ec-48e5-4196-a979-0dbe1b2c7c9c)
2026-03-06 18:48:39,910 INFO Starting job - generate_frequencies_eigenvectors eos deformation 3 (d46457c6-940d-4d4c-b76e-c245014df900)
INFO:jobflow.core.job:Starting job - generate_frequencies_eigenvectors eos deformation 3 (d46457c6-940d-4d4c-b76e-c245014df900)
WARNING:matplotlib.backends.backend_ps:The PostScript backend does not support transparency; partially transparent artists will be rendered opaque.
2026-03-06 18:50:43,106 INFO Finished job - generate_frequencies_eigenvectors eos deformation 3 (d46457c6-940d-4d4c-b76e-c245014df900)
INFO:jobflow.core.job:Finished job - generate_frequencies_eigenvectors eos deformation 3 (d46457c6-940d-4d4c-b76e-c245014df900)
2026-03-06 18:50:43,228 INFO Starting job - generate_frequencies_eigenvectors eos deformation 4 (63144236-c444-4941-9bc8-5f9f226cf9b7)
INFO:jobflow.core.job:Starting job - generate_frequencies_eigenvectors eos deformation 4 (63144236-c444-4941-9bc8-5f9f226cf9b7)
WARNING:matplotlib.backends.backend_ps:The PostScript backend does not support transparency; partially transparent artists will be rendered opaque.
2026-03-06 18:52:53,155 INFO Finished job - generate_frequencies_eigenvectors eos deformation 4 (63144236-c444-4941-9bc8-5f9f226cf9b7)
INFO:jobflow.core.job:Finished job - generate_frequencies_eigenvectors eos deformation 4 (63144236-c444-4941-9bc8-5f9f226cf9b7)
2026-03-06 18:52:53,289 INFO Starting job - generate_frequencies_eigenvectors eos deformation 5 (eb5f3bcf-e600-4860-b119-39615b6bbda8)
INFO:jobflow.core.job:Starting job - generate_frequencies_eigenvectors eos deformation 5 (eb5f3bcf-e600-4860-b119-39615b6bbda8)
WARNING:matplotlib.backends.backend_ps:The PostScript backend does not support transparency; partially transparent artists will be rendered opaque.
2026-03-06 18:55:18,084 INFO Finished job - generate_frequencies_eigenvectors eos deformation 5 (eb5f3bcf-e600-4860-b119-39615b6bbda8)
INFO:jobflow.core.job:Finished job - generate_frequencies_eigenvectors eos deformation 5 (eb5f3bcf-e600-4860-b119-39615b6bbda8)
2026-03-06 18:55:18,220 INFO Starting job - generate_frequencies_eigenvectors eos deformation 6 (7e80afb0-b879-4c63-8d2d-8b49d82fd4a1)
INFO:jobflow.core.job:Starting job - generate_frequencies_eigenvectors eos deformation 6 (7e80afb0-b879-4c63-8d2d-8b49d82fd4a1)
WARNING:matplotlib.backends.backend_ps:The PostScript backend does not support transparency; partially transparent artists will be rendered opaque.
2026-03-06 18:57:32,263 INFO Finished job - generate_frequencies_eigenvectors eos deformation 6 (7e80afb0-b879-4c63-8d2d-8b49d82fd4a1)
INFO:jobflow.core.job:Finished job - generate_frequencies_eigenvectors eos deformation 6 (7e80afb0-b879-4c63-8d2d-8b49d82fd4a1)
2026-03-06 18:57:32,394 INFO Starting job - generate_frequencies_eigenvectors eos deformation 7 (8172496f-4966-4640-af09-0fe1ad4d80c2)
INFO:jobflow.core.job:Starting job - generate_frequencies_eigenvectors eos deformation 7 (8172496f-4966-4640-af09-0fe1ad4d80c2)
WARNING:matplotlib.backends.backend_ps:The PostScript backend does not support transparency; partially transparent artists will be rendered opaque.
2026-03-06 18:59:35,398 INFO Finished job - generate_frequencies_eigenvectors eos deformation 7 (8172496f-4966-4640-af09-0fe1ad4d80c2)
INFO:jobflow.core.job:Finished job - generate_frequencies_eigenvectors eos deformation 7 (8172496f-4966-4640-af09-0fe1ad4d80c2)
2026-03-06 18:59:35,521 INFO Starting job - store_inputs (7d06308c-c3ea-4e72-8736-51c8e7c254f8, 2)
INFO:jobflow.core.job:Starting job - store_inputs (7d06308c-c3ea-4e72-8736-51c8e7c254f8, 2)
2026-03-06 18:59:35,524 INFO Finished job - store_inputs (7d06308c-c3ea-4e72-8736-51c8e7c254f8, 2)
INFO:jobflow.core.job:Finished job - store_inputs (7d06308c-c3ea-4e72-8736-51c8e7c254f8, 2)
2026-03-06 18:59:35,526 INFO Starting job - analyze_free_energy (1e9d4cad-a86a-4d9b-81a7-08b0fc9fd752)
INFO:jobflow.core.job:Starting job - analyze_free_energy (1e9d4cad-a86a-4d9b-81a7-08b0fc9fd752)
2026-03-06 19:07:13,299 INFO analyze_free_energy failed with exception:
Traceback (most recent call last):
  File "c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\managers\local.py", line 117, in _run_job
    response = job.run(store=store)
  File "c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\core\job.py", line 629, in run
    response = function(*self.function_args, **self.function_kwargs)
  File "C:\Users\asrosen\Desktop\atomate2\src\atomate2\common\jobs\qha.py", line 160, in analyze_free_energy
    raise ValueError("There should be only one formula unit.")
ValueError: There should be only one formula unit.

INFO:jobflow.managers.local:analyze_free_energy failed with exception:
Traceback (most recent call last):
  File "c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\managers\local.py", line 117, in _run_job
    response = job.run(store=store)
  File "c:\Users\asrosen\AppData\Local\miniconda3\envs\cms\Lib\site-packages\jobflow\core\job.py", line 629, in run
    response = function(*self.function_args, **self.function_kwargs)
  File "C:\Users\asrosen\Desktop\atomate2\src\atomate2\common\jobs\qha.py", line 160, in analyze_free_energy
    raise ValueError("There should be only one formula unit.")
ValueError: There should be only one formula unit.

2026-03-06 19:07:13,301 INFO Finished executing jobs locally
INFO:jobflow.managers.local:Finished executing jobs locally

[JaGeo]

This likely depends a lot on q point settings and number of points in the band structure. Could you test?

[Andrew-S-Rosen]

Unfortunately, I do not have the bandwidth to test this other than to say that the analogous QHA workflow in matcalc (that I have modified) is substantially faster and seems to produce free energies and thermal eapansion coefficients in agreement with the literature. I'm not sure the reason for the much slower QHA runs in atomate2 but sadly cannot investigate further.

[JaGeo]

@Andrew-S-Rosen Okay...

[JaGeo]

@Andrew-S-Rosen
Are the runs slower or wrong? I think this would be important to know. I believe I did test the workflow thoroughly. However, we did not fix the symmetry within optimizations which might be a problem for the forcefield above and surely one could optimize for the number of points along the ev curve.

Thanks. I think this is the least feedback we do need if you leave such a comment

[Andrew-S-Rosen]

@JaGeo Thanks for the reply. This is a good question, and I am currently not sure. I will need to test this for a potential and system that I know the ground truth answer to. I suppose I can compare against the matcalc implementation as a sanity check. I had not checked the fidelity of the atomate2 implementation but the original post was mostly about the extremely long runtimes for steps (e.g. analyze_free_energy) that did not seem to involve much beyond data-processing. I will do what I can to get further information about this, albeit probably not for some time.

[JaGeo]

Thank you! The run times of the analysis step should be mostly influenced by the qpoint grid, same for generate_frequencies_eigenvectors. Here, the number of points in the band structure might also play a role.

Other run times issues: we do not use a batched force field calculation that caches the force field yet.

I would assume that switching to a relaxation with "fix_symmetry" should fix the issue mentioned above and likely also reduce runtimes.

When I have some time in the next weeks, I will take a look.