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OpenFF Sulfur Hessian Training Coverage Supplement v1.0 #384

Merged
merged 4 commits into from
Sep 20, 2024
Merged

OpenFF Sulfur Hessian Training Coverage Supplement v1.0 #384

merged 4 commits into from
Sep 20, 2024

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ntBre
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@ntBre ntBre commented Sep 18, 2024 •
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This is a single-point dataset for computing Hessians at the final structures from #378.

New Submission Checklist

  • Created a new folder in the submissions directory containing the dataset
  • Added README.md describing the dataset see here for examples
  • All files used to produce the dataset are included with a description
  • Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
  • Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
  • A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
  • QCSubmit validation passed
  • Made a new dataset entry in the mapping table in repository README.md
  • Ready to submit!

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QCSubmit Validation Report

submissions/2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0/dataset.json.bz2
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type DataSet
Elements O ,S ,C ,Cl ,P ,N ,F ,Br ,H
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated 🔥
Valid SCF Properties 🔥
Full Basis Coverage 🔥
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

lilyminium
lilyminium reviewed Sep 19, 2024
View reviewed changes
submissions/2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0/README.md
@@ -0,0 +1,57 @@
# OpenFF Sulfur Hessian Training Coverage Supplement v1.0
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Thanks so much @ntBre for putting this together!

I'm going back and forth on the naming a bit. In the past Hessian datasets afaict were all named the same as the OptimizationDatasets. The main advantage of continuing to do this are that it's clear which OptimizationDatasets have had Hessians calculated; the obvious downside is that it's a bit confusing to have a singlepoint Hessian dataset called "OpenFF Sulfur Optimization Training Coverage Supplement v1.0".

Renaming it as you've done here clears up that confusion, and the name is similar enough to the optimization dataset that they definitely look linked. This is also what we do for ESP calculations. I double checked how OptimizationDataset.to_basic_result_collection(driver='hessian') works, since that's how we pull down Hessians in the MSM calculation script. It looks like this doesn't rely on the Dataset name, so that should all be fine.

The only slight downside is that when we curate data for a FF fit, we only specify the optimization datasets to download and it'll be less clear which of them have Hessians. Typing this out makes me lean towards it not being a big deal, but just checking if you think it would negatively impact your fitting workflow when you change or expand training datasets, @ntBre and @amcisaac? Would be great to get your thoughts on this and I'll defer to what you decide.

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Ah thanks for bringing this up, I didn't realize they had the same names in the past. I thought it would be convenient to have Hessian in the name for searching through the main table of datasets, but I see how it would be important to know where the structures came from! I did include that in the README and description at least, if we decide not to rename.

As far as fitting goes, as you said, I just use to_basic_result_collection on a single OptimizationResultCollection, which is already stitched together from multiple named datasets, so it's not really clear to me which ones have Hessians at that point anyway.

I don't have strong feelings either way but would lean toward leaving it just because it's more convenient not to have to rename. I'm happy to take care of it if you and Lexie prefer it renamed, though.

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@amcisaac amcisaac Sep 19, 2024 •
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I'm a bit confused--are the existing "Optimization" datasets with hessians the results of a geometry optimization that saved hessians at each step, or it's a single point datasets with Hessians calculated that is just called "Optimization"? I would think a single point dataset that saves Hessians should be called "Hessian" like this or "Basic" to correspond to the other single points. It seems super confusing to have single point datasets mixed in with optimization datasets. However, if this is how we've done it in the past, I do see how changing the convention could also cause confusion.

As far as the workflow, it sounds like the two of you have looked into it and decided that it wouldn't affect things. If we convert all the optimization datasets to basic result collections anyway, I don't think it should matter.

Personally I think it's better to change the convention going forward to something more easy to understand such as calling it a Hessian dataset, and make a note in the README or something. I think it's especially important for new people as the org grows, I feel like we rely a lot on the knowledge of previous contributors for things like this, and I would have never checked in the optimization datasets if I was looking for single points. But I don't have a strong preference either way; if we keep it the same and call it an Optimization dataset, I'd also make a note of that somewhere in the README.

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are the existing "Optimization" datasets with hessians the results of a geometry optimization that saved hessians at each step, or it's a single point datasets with Hessians calculated that is just called "Optimization"

The latter -- if you look at the Smirnoff Coverage Set 1 for example you can see where the name is the same. Just as far as I can tell hessians have been computed in the same directory as their opt sets so maybe it was easier.

I feel like we rely a lot on the knowledge of previous contributors for things like this, and I would have never checked in the optimization datasets if I was looking for single points.

Right now the Hessian datasets are listed in BasicDataset table, so they are discoverable, and up until now they have been named after the Opt dataset they descended from. That being said I tried to download the "SMIRNOFF Coverage Set 1" basic set just now using qcsubmit and got a KeyError from QCSubmit1, so maybe older datasets don't include all the nice things we expect and would be best interacted with through the Opt dataset anyway. (Downloading directly through the PortalClient itself works fine.)

Anyway, sounds like we're generally in agreement to name hessian datasets differently from Optimization ones, and maybe be clearer about documentation / where they descend from. Thanks both for your input!

Footnotes

  1. KeyError trace:

    KeyError                                  Traceback (most recent call last)
Cell In[6], line 1
----> 1 collection = BasicResultCollection.from_server(
      2     client=qc_client,
      3     datasets=[
      4        "SMIRNOFF Coverage Set 1"
      5     ],
      6     spec_name="spec_1",
      7 )

File ~/micromamba/envs/qcsubmit-050/lib/python3.11/site-packages/openff/qcsubmit/results/results.py:366, in BasicResultCollection.from_server(cls, client, datasets, spec_name)
    363     datasets = [datasets]
    365 # noinspection PyTypeChecker
--> 366 return cls.from_datasets(
    367     [
    368         client.get_dataset("singlepoint", dataset_name)
    369         for dataset_name in datasets
    370     ],
    371     spec_name,
    372 )

File ~/micromamba/envs/qcsubmit-050/lib/python3.11/site-packages/openff/qcsubmit/results/results.py:325, in BasicResultCollection.from_datasets(cls, datasets, spec_name)
    321     cmiles = molecule.extras.get(
    322         "canonical_isomeric_explicit_hydrogen_mapped_smiles"
    323     )
    324 if not cmiles:
--> 325     cmiles = entry.attributes[
    326         "canonical_isomeric_explicit_hydrogen_mapped_smiles"
    327     ]
    328 if not cmiles:
    329     print(f"MISSING CMILES! entry = {entry_name}")

KeyError: 'canonical_isomeric_explicit_hydrogen_mapped_smiles'
    ↩

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I took the liberty of slightly modifying the table entry to explicitly mention the optimization dataset by name while fixing the merge conflict -- hope that's ok with you Brent.

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@amcisaac amcisaac Sep 24, 2024 •
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Oops, sorry, I read this but never responded. I see, if it's listed in the Basic Dataset section that makes a lot of sense too. I think both ways make sense though I still think calling it a Hessian set is a bit more straightforward (not that my opinion really matters now that it's been sorted)

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QCSubmit Validation Report

submissions/2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0/dataset.json.bz2
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type DataSet
Elements Cl ,S ,C ,P ,H ,N ,O ,F ,Br
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0/dataset.json.bz2/default
Specification Name default
Method B3LYP-D3BJ
Basis DZVP
Wavefunction Protocol none
Implicit Solvent
Keywords {}
Validated 🔥
Valid SCF Properties 🔥
Full Basis Coverage 🔥
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@lilyminium lilyminium merged commit 3ffd275 into master Sep 20, 2024
5 checks passed
@lilyminium lilyminium deleted the sulfur-hessians branch September 20, 2024 07:07
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j-wags commented Sep 23, 2024

This was failing to be processed in our machinery (log excerpt below). Same with #383. I think there's a problem with the dataset names not matching somewhere - Maybe try fixing and move back to error cycling?

...
Processing PR #385
Setting computetag to 'pyddx'
Processing dataset 'submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/dataset.json.bz2'
Processing PR #384
Setting computetag to 'openff'
Processing PR #383
Setting computetag to 'openff'
Processing dataset 'submissions/2024-09-13-OpenFF-Sulfur-Optimization-Benchmarking-Coverage-Supplement-v1.0/dataset.json.bz2'
    main()
  File "/home/runner/work/qca-dataset-submission/qca-dataset-submission/./management/lifecycle.py", line 1000, in main
    submission.execute_state(board=board,
  File "/home/runner/work/qca-dataset-submission/qca-dataset-submission/./management/lifecycle.py", line 171, in execute_state
    return self.execute_errorcycle(pr_card, pr_state,
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/runner/work/qca-dataset-submission/qca-dataset-submission/./management/lifecycle.py", line 265, in execute_errorcycle
    results.append(ds.execute_errorcycle(reset_errors=reset_errors,
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/runner/work/qca-dataset-submission/qca-dataset-submission/./management/lifecycle.py", line 487, in execute_errorcycle
    ds = client.get_dataset(dataset_type, dataset_name)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/runner/micromamba/envs/error-cycle/lib/python3.11/site-packages/qcportal/client.py", line 233, in get_dataset
    ds = self.make_request("post", f"api/v1/datasets/query", Dict[str, Any], body=body)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/runner/micromamba/envs/error-cycle/lib/python3.11/site-packages/qcportal/client_base.py", line 416, in make_request
    r = self._request(
        ^^^^^^^^^^^^^^
  File "/home/runner/micromamba/envs/error-cycle/lib/python3.11/site-packages/qcportal/client_base.py", line 381, in _request
    raise PortalRequestError(f"Request failed: {details['msg']}", r.status_code, details)
qcportal.client_base.PortalRequestError: Request failed: Could not find optimization dataset with name 'OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0' (HTTP status 400)

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Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-23 19:42 UTC

Response from public QCArchive:

None
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Current status - Error Cycling

Consider manually moving this.

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-23 19:45 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 0 0 899 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-24 04:15 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 36 43 503 317 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpzx5ppsh9'


ids :
{138432671}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpzt499faa'


ids :
{138432545}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpzrk5ld5m'


ids :
{138433158}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpzhasnbog'


ids :
{138432590}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpzfasqxav'


ids :
{138433110}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpzc6hmhy2'


ids :
{138432727}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpyv0bojjy'


ids :
{138432599}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpysmz25zk'


ids :
{138433121}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpys9ngjfp'


ids :
{138432768}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpyj4cyt9x'


ids :
{138432626}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpyeafzc1l'


ids :
{138433037}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpyb92u4ks'


ids :
{138432624}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpyaqyzdh2'


ids :
{138432627}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpyanyg7k1'


ids :
{138433075}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpy80ekdd1'


ids :
{138433079}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpy7x96kz6'


ids :
{138432737}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpxwjnupm6'


ids :
{138433159}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpxu9ur0dk'


ids :
{138433114}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpxprgfu3g'


ids :
{138433128}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpxhdbxyvm'


ids :
{138433116}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpxgjt88me'


ids :
{138433140}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpxe9tjaab'


ids :
{138432700}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpxbxwnka9'


ids :
{138432778}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpx5yhv0v7'


ids :
{138432699}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpx4qwa2mn'


ids :
{138432613}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpwxzw_kjf'


ids :
{138433174}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpwx3m9n4v'


ids :
{138433137}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpwukrdeam'


ids :
{138433059}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpw9ecmaex'


ids :
{138433099}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app

--- Too many errors; truncated here ---
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-24 12:03 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 67 12 817 3 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpu2734hfj'


ids :
{138433179}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmpowlujt2n'


ids :
{138433178}
-------------------------------------
-------------------------------------
count : 1

OSError
Error getting task result:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks
ret[executor_label][task_id] = task.result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update
res = self._unwrap_remote_exception_wrapper(future)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper
result.reraise()
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise
reraise(t, v, v.__traceback__)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise
raise value
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper
return func(*args, **kwargs)
File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app
with tempfile.NamedTemporaryFile("w") as f:
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile
file = _io.open(dir, mode, buffering=buffering,
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener
fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type)
File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner
fd = _os.open(file, flags, 0o600)
OSError: [Errno 28] No space left on device: '/tmp/tmp3ngsn3t_'


ids :
{138433180}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-24 21:45 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 115 35 749 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-25 12:04 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 188 28 683 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-26 12:03 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 595 124 180 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-26 23:54 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 814 80 5 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-27 12:04 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 897 2 0 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-27 15:00 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 898 1 0 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-27 15:40 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 898 1 0 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Current status - Archived/Complete

Consider manually moving this.

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Lifecycle - Archived/Complete
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-27 16:07 UTC

Dataset Complete!

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Current status - Archived/Complete

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Lifecycle - Archived/Complete
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-27 20:08 UTC

Dataset Complete!

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Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-27 23:45 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
default 899 0 0 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

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Current status - Archived/Complete

Consider manually moving this.

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Lifecycle - Archived/Complete
Dataset Name OpenFF Sulfur Hessian Training Coverage Supplement v1.0
Dataset Type singlepoint
UTC Datetime 2024-09-27 23:45 UTC

Dataset Complete!

@ntBre ntBre mentioned this pull request Oct 2, 2024
Open
@j-wags j-wags removed the tracking label Nov 5, 2024
@ntBre ntBre mentioned this pull request Nov 8, 2024
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