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Add version 2 of the benchmark ligand fragments #223

Merged
merged 6 commits into from
Sep 24, 2021
Merged

Add version 2 of the benchmark ligand fragments #223

merged 6 commits into from
Sep 24, 2021

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jthorton
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@jthorton jthorton commented Aug 25, 2021 •
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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!

Info

This PR updates the OpenFF-benchmark-ligand-fragments-v1.0 to version 2 by supplementing the dataset with new fragments produced using the reworked fragmenter with both the openeye and ambertools back ends.

@jthorton jthorton mentioned this pull request Sep 7, 2021
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QCSubmit Validation Report

submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
Elements Br ,F ,S ,H ,C ,Cl ,I ,O ,N
Valid Cmiles ✔️
Connected Dihedrals ✔️
No Linear Torsions ✔️
No Molecular Complexes ✔️
Valid Constraints ✔️
Complete Metatdata ✔️

QC Specification Report

submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/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 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.22.0
rdkit 2021.03.5

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QCSubmit Validation Report

submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
Elements Cl ,F ,O ,S ,I ,Br ,C ,N ,H
Valid Cmiles ✔️
Connected Dihedrals ✔️
No Linear Torsions ✔️
No Molecular Complexes ✔️
Valid Constraints ✔️
Complete Metatdata ✔️

QC Specification Report

submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/default submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/gfn0xtb submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/gfn1xtb submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/gfn2xtb submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/gfnff submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/ani2x submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/openff-1.0.0 submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/openff-1.1.1 submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/openff-1.2.1 submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/openff-1.3.0 submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/openff-2.0.0 submissions/2021-08-10-OpenFF-JACS-Fragments-v2.0/dataset.json.bz2/gaff-2.11
Specification Name default gfn0xtb gfn1xtb gfn2xtb gfnff ani2x openff-1.0.0 openff-1.1.1 openff-1.2.1 openff-1.3.0 openff-2.0.0 gaff-2.11
Method B3LYP-D3BJ gfn0xtb gfn1xtb gfn2xtb gfnff ani2x openff-1.0.0 openff-1.1.1 openff-1.2.1 openff-1.3.0 openff-2.0.0 gaff-2.11
Basis DZVP smirnoff smirnoff smirnoff smirnoff smirnoff antechamber
Wavefunction Protocol none none none none none none none none none none none none
Implicit Solvent
Keywords {} {} {} {} {} {} {} {} {} {} {} {}
Validated ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️
Valid SCF Properties ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️
Full Basis Coverage ✔️ ✔️ ✔️ ✔️ ✔️ ❌ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.22.0
rdkit 2021.03.5

@jthorton jthorton requested a review from dotsdl September 16, 2021 10:10
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@dotsdl this is now ready for review, the failing validation is due to missing element coverage in ani2x so some runs are expected to fail.

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dotsdl commented Sep 23, 2021

Reviewing!

dotsdl
dotsdl approved these changes Sep 24, 2021
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Looks great @jthorton! Sorry for the delay from me in reviewing. Merging!

@dotsdl dotsdl merged commit 18e4f9d into master Sep 24, 2021
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Lifecycle - QCSubmit Submission Report : FAILED
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-09-24 01:58 UTC

Response from public QCArchive:

Traceback (most recent call last):
File "./management/lifecycle.py", line 368, in execute_queued_submit
output = self.submit(dataset_qcs, client)
File "./management/lifecycle.py", line 836, in submit
return dataset_qcs.submit(client=client, processes=1)
File "/usr/share/miniconda/envs/queued-submit/lib/python3.7/site-packages/openff/qcsubmit/datasets/datasets.py", line 323, in submit
self._get_missing_basis_coverage(raise_errors=(not ignore_errors))
File "/usr/share/miniconda/envs/queued-submit/lib/python3.7/site-packages/openff/qcsubmit/datasets/datasets.py", line 745, in _get_missing_basis_coverage
f"The following elements: {report} are not covered by the selected basis : {self.qc_specifications[spec_name].basis} and method : {self.qc_specifications[spec_name].method}"
openff.qcsubmit.exceptions.MissingBasisCoverageError: The following elements: {'Br', 'I'} are not covered by the selected basis : None and method : ani2x
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.22.0
rdkit 2021.03.5

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Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-09-24 11:33 UTC

Response from public QCArchive:

{'default': 671, 'gfn0xtb': 671, 'gfn1xtb': 671, 'gfn2xtb': 671, 'gfnff': 671, 'ani2x': 671, 'openff-1.0.0': 671, 'openff-1.1.1': 671, 'openff-1.2.1': 671, 'openff-1.3.0': 671, 'openff-2.0.0': 671, 'gaff-2.11': 671}
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-09-24 12:43 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 0 671 0 0
gfn0xtb 0 598 73 0
gfn1xtb 0 0 671 0
gfn2xtb 0 0 671 0
gfnff 0 0 671 0
ani2x 0 0 671 0
openff-1.0.0 0 0 671 0
openff-1.1.1 0 0 671 0
openff-1.2.1 0 0 671 0
openff-1.3.0 0 0 671 0
openff-2.0.0 0 0 671 0
gaff-2.11 0 0 671 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 0 1938 0
gfn0xtb 0 1752 0
gfn1xtb 0 0 0
gfn2xtb 0 0 0
gfnff 0 0 0
ani2x 0 0 0
openff-1.0.0 0 0 0
openff-1.1.1 0 0 0
openff-1.2.1 0 0 0
openff-1.3.0 0 0 0
openff-2.0.0 0 0 0
gaff-2.11 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-09-25 12:42 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 0 671 0 0
gfn0xtb 0 598 73 0
gfn1xtb 0 0 671 0
gfn2xtb 0 0 671 0
gfnff 0 0 671 0
ani2x 0 0 671 0
openff-1.0.0 0 0 671 0
openff-1.1.1 0 0 671 0
openff-1.2.1 0 0 671 0
openff-1.3.0 0 0 671 0
openff-2.0.0 0 0 671 0
gaff-2.11 0 0 671 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 0 1938 0
gfn0xtb 0 1752 0
gfn1xtb 0 0 0
gfn2xtb 0 0 0
gfnff 0 0 0
ani2x 0 0 0
openff-1.0.0 0 0 0
openff-1.1.1 0 0 0
openff-1.2.1 0 0 0
openff-1.3.0 0 0 0
openff-2.0.0 0 0 0
gaff-2.11 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-09-26 12:42 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 0 671 0 0
gfn0xtb 0 598 73 0
gfn1xtb 0 0 671 0
gfn2xtb 0 0 671 0
gfnff 0 0 671 0
ani2x 0 0 671 0
openff-1.0.0 0 0 671 0
openff-1.1.1 0 0 671 0
openff-1.2.1 0 0 671 0
openff-1.3.0 0 0 671 0
openff-2.0.0 0 0 671 0
gaff-2.11 0 0 671 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 0 1938 0
gfn0xtb 0 1752 0
gfn1xtb 0 0 0
gfn2xtb 0 0 0
gfnff 0 0 0
ani2x 0 0 0
openff-1.0.0 0 0 0
openff-1.1.1 0 0 0
openff-1.2.1 0 0 0
openff-1.3.0 0 0 0
openff-2.0.0 0 0 0
gaff-2.11 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-09-27 12:50 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 0 671 0 0
gfn0xtb 0 598 73 0
gfn1xtb 0 0 671 0
gfn2xtb 0 0 671 0
gfnff 0 0 671 0
ani2x 0 0 671 0
openff-1.0.0 0 0 671 0
openff-1.1.1 0 0 671 0
openff-1.2.1 0 0 671 0
openff-1.3.0 0 0 671 0
openff-2.0.0 0 0 671 0
gaff-2.11 0 0 671 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 0 1938 0
gfn0xtb 0 1752 0
gfn1xtb 0 0 0
gfn2xtb 0 0 0
gfnff 0 0 0
ani2x 0 0 0
openff-1.0.0 0 0 0
openff-1.1.1 0 0 0
openff-1.2.1 0 0 0
openff-1.3.0 0 0 0
openff-2.0.0 0 0 0
gaff-2.11 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-09-28 12:47 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 0 2 0 669
gfn0xtb 0 671 0 0
gfn1xtb 0 671 0 0
gfn2xtb 0 6 665 0
gfnff 0 0 671 0
ani2x 0 0 671 0
openff-1.0.0 0 0 671 0
openff-1.1.1 0 0 671 0
openff-1.2.1 0 0 671 0
openff-1.3.0 0 0 671 0
openff-2.0.0 0 0 671 0
gaff-2.11 0 0 671 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 62 6 1888
gfn0xtb 0 1938 0
gfn1xtb 0 1938 0
gfn2xtb 0 12 0
gfnff 0 0 0
ani2x 0 0 0
openff-1.0.0 0 0 0
openff-1.1.1 0 0 0
openff-1.2.1 0 0 0
openff-1.3.0 0 0 0
openff-2.0.0 0 0 0
gaff-2.11 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 1888

None

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'80046048', '80046049', '80046050', '80046051', '80046052', '80046053',
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'80046085', '80046087', '80046088', '80046089', '80046090', '80046091',
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'82138947', '82138948', '82148259', '82148260'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-09-29 12:46 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 0 5 0 666
gfn0xtb 0 671 0 0
gfn1xtb 0 671 0 0
gfn2xtb 0 6 665 0
gfnff 0 0 671 0
ani2x 0 0 671 0
openff-1.0.0 0 0 671 0
openff-1.1.1 0 0 671 0
openff-1.2.1 0 0 671 0
openff-1.3.0 0 0 671 0
openff-2.0.0 0 0 671 0
gaff-2.11 0 0 671 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 198 7 1841
gfn0xtb 0 1938 0
gfn1xtb 0 1938 0
gfn2xtb 0 12 0
gfnff 0 0 0
ani2x 0 0 0
openff-1.0.0 0 0 0
openff-1.1.1 0 0 0
openff-1.2.1 0 0 0
openff-1.3.0 0 0 0
openff-2.0.0 0 0 0
gaff-2.11 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 1841

None

ids :
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'80046182', '80046183', '80046184', '80046185', '80046186', '80046187',
'80046188', '80046190', '80046191', '80046192', '80046193', '80046194',
'80046195', '80046196', '80046197', '80046198', '80046200', '80046201',
'80046202', '80046203', '80046204', '80046205', '80046206', '80046207',
'80046208', '80046209', '80046211', '80046212', '80046213', '80046214',
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'82423202', '82423203', '82423204', '82486058', '82486059', '82486060',
'82486061', '82591965', '82591966', '82591967', '82591968', '82638856',
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'82688595', '82688596', '82706931', '82706932', '82706933'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-09-30 13:09 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 0 480 0 191
gfn0xtb 0 0 0 671
gfn1xtb 0 671 0 0
gfn2xtb 0 127 544 0
gfnff 0 0 671 0
ani2x 0 0 671 0
openff-1.0.0 0 0 671 0
openff-1.1.1 0 0 671 0
openff-1.2.1 0 0 671 0
openff-1.3.0 0 0 671 0
openff-2.0.0 0 0 671 0
gaff-2.11 0 0 671 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 302 1357 499
gfn0xtb 0 0 1938
gfn1xtb 179 1963 0
gfn2xtb 0 420 0
gfnff 0 0 0
ani2x 0 0 0
openff-1.0.0 0 0 0
openff-1.1.1 0 0 0
openff-1.2.1 0 0 0
openff-1.3.0 0 0 0
openff-2.0.0 0 0 0
gaff-2.11 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2437

None

ids :
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'82018383', '82018384', '82018385', '82018386', '82018387', '82018388',
'82018389', '82018390', '82018391', '82018392', '82018393', '82018394',
'82018395', '82027619', '82027620', '82027621', '82027622', '82027623',
'82027624', '82027625', '82027626', '82027627', '82027628', '82027629',
'82027630', '82027631', '82027632', '82027633', '82027634', '82027635',
'82027636', '82027637', '82027638', '82027639', '82027640', '82027641',
'82027642', '82027643', '82027644', '82027645', '82027646', '82027647',
'82027648', '82027649', '82027650', '82027651', '82027652', '82027653',
'82027654', '82027655', '82027656', '82027657', '82027658', '82027659',
'82027660', '82027661', '82027662', '82027663', '82027664', '82027665',
'82027666', '82027667', '82027668', '82027669', '82027670', '82027671',
'82027672', '82027673', '82027674', '82027675', '82027676', '82027677',
'82027678'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

@openff-dangerbot
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Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-10-01 12:57 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 0 671 0 0
gfn0xtb 0 0 0 671
gfn1xtb 0 669 0 2
gfn2xtb 0 127 544 0
gfnff 0 0 671 0
ani2x 0 0 671 0
openff-1.0.0 0 0 671 0
openff-1.1.1 0 0 671 0
openff-1.2.1 0 0 671 0
openff-1.3.0 0 0 671 0
openff-2.0.0 0 0 671 0
gaff-2.11 0 0 671 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 302 1856 0
gfn0xtb 0 0 1938
gfn1xtb 6628 4477 3
gfn2xtb 906 912 0
gfnff 0 0 0
ani2x 0 0 0
openff-1.0.0 0 0 0
openff-1.1.1 0 0 0
openff-1.2.1 0 0 0
openff-1.3.0 0 0 0
openff-2.0.0 0 0 0
gaff-2.11 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 1941

None

ids :
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'80048613', '80048614', '80048616', '80048617', '80048618', '80048619',
'80048620', '80048621', '80048622', '80048623', '80048624', '80048625',
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'80048640', '80048641', '80048642', '80048643', '80048644', '80048645',
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'82018366', '82018367', '82018368', '82018369', '82018370', '82018371',
'82018372', '82018373', '82018374', '82018375', '82018376', '82018377',
'82018378', '82018379', '82018380', '82018381', '82018382', '82018383',
'82018384', '82018385', '82018386', '82018387', '82018388', '82018389',
'82018390', '82018391', '82018392', '82018393', '82018394', '82018395',
'82027619', '82027620', '82027621', '82027622', '82027623', '82027624',
'82027625', '82027626', '82027627', '82027628', '82027629', '82027630',
'82027631', '82027632', '82027633', '82027634', '82027635', '82027636',
'82027637', '82027638', '82027639', '82027640', '82027641', '82027642',
'82027643', '82027644', '82027645', '82027646', '82027647', '82027648',
'82027649', '82027650', '82027651', '82027652', '82027653', '82027654',
'82027655', '82027656', '82027657', '82027658', '82027659', '82027660',
'82027661', '82027662', '82027663', '82027664', '82027665', '82027666',
'82027667', '82027668', '82027669', '82027670', '82027671', '82027672',
'82027673', '82027674', '82027675', '82027676', '82027677', '82027678',
'82047114', '82047115', '82047120'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

@openff-dangerbot
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Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2021-10-02 12:48 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 0 671 0 0
gfn0xtb 0 0 0 671
gfn1xtb 165 489 0 17
gfn2xtb 40 116 514 1
gfnff 0 0 671 0
ani2x 0 0 671 0
openff-1.0.0 0 0 671 0
openff-1.1.1 0 0 671 0
openff-1.2.1 0 0 671 0
openff-1.3.0 0 0 671 0
openff-2.0.0 0 0 671 0
gaff-2.11 0 0 671 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 302 1856 0
gfn0xtb 0 0 1938
gfn1xtb 34395 2211 28
gfn2xtb 6517 481 1
gfnff 0 0 0
ani2x 0 0 0
openff-1.0.0 0 0 0
openff-1.1.1 0 0 0
openff-1.2.1 0 0 0
openff-1.3.0 0 0 0
openff-2.0.0 0 0 0
gaff-2.11 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 1967

None

ids :
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'80048574', '80048575', '80048576', '80048577', '80048578', '80048579',
'80048580', '80048581', '80048582', '80048583', '80048585', '80048586',
'80048587', '80048588', '80048589', '80048590', '80048591', '80048592',
'80048593', '80048595', '80048596', '80048597', '80048598', '80048599',
'80048600', '80048601', '80048602', '80048603', '80048604', '80048606',
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'80048613', '80048614', '80048616', '80048617', '80048618', '80048619',
'80048620', '80048621', '80048622', '80048623', '80048624', '80048625',
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'80048633', '80048634', '80048636', '80048637', '80048638', '80048639',
'80048640', '80048641', '80048642', '80048643', '80048644', '80048645',
'80048646', '80048648', '80048649', '80048650', '80048651', '80048652',
'80048653', '80048654', '80048655', '80048656', '80048658', '80048659',
'80048660', '80048661', '80048662', '80048663', '80048664', '80048665',
'80048666', '80048667', '80048668', '80048669', '80048671', '80048672',
'80048673', '80048674', '80048675', '80048676', '80048677', '80048678',
'82000131', '82000132', '82000133', '82000134', '82009351', '82009352',
'82009353', '82009354', '82009355', '82009356', '82009357', '82009358',
'82009359', '82009360', '82009361', '82009362', '82009363', '82009364',
'82009365', '82009366', '82009367', '82009368', '82009369', '82009370',
'82009371', '82009372', '82009373', '82009374', '82009375', '82009376',
'82009377', '82018257', '82018298', '82018303', '82018304', '82018305',
'82018306', '82018307', '82018308', '82018309', '82018310', '82018311',
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'82027673', '82027674', '82027675', '82027676', '82027677', '82027678',
'82037736', '82047114', '82047115', '82047120', '83724826', '83724897',
'83743055', '83743057', '83743064', '83743065', '83743073', '83743151',
'83743152', '83743153', '83743188', '83751746', '83751747', '84012709',
'84795027', '84795028', '84795035', '84795038', '84795040', '84795058',
'84795169', '84795171', '84795172', '84795343', '84795418'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.3
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-01-20 13:34 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 664 6 0 1
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45333 20 1
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

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

Caught Executor Error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'80046376'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-01-21 14:22 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 666 2 0 3
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45357 6 5
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

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

geomeTRIC run_json error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
self.calcEnergyForce()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'96634959'}
-------------------------------------
-------------------------------------
count : 1

geomeTRIC run_json error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/run_json.py", line 225, in geometric_run_json
geometric.optimize.Optimize(coords, M, IC, engine, None, params)
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
return optimizer.optimizeGeometry()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1293, in optimizeGeometry
self.calcEnergyForce()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname)
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
return self.calc_new(coords, dirname)
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Unknown error, error message is not found


ids :
{'96634960'}
-------------------------------------
-------------------------------------
count : 1

Caught Executor Error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'80046376'}
-------------------------------------
-------------------------------------
count : 1

Caught Executor Error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'96618513'}
-------------------------------------
-------------------------------------
count : 1

Caught Executor Error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'96618514'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-01-22 14:10 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 666 3 0 2
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45376 12 2
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

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

Caught Executor Error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'80046376'}
-------------------------------------
-------------------------------------
count : 1

Caught Executor Error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'96618513'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-01-24 14:09 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 666 5 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45376 14 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-01-25 13:52 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 666 5 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45376 14 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-02-14 19:40 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 667 0 0 4
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45392 0 4
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 2

Caught Executor Error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'97408490', '80046376'}
-------------------------------------
-------------------------------------
count : 1

Caught Executor Error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'96618513'}
-------------------------------------
-------------------------------------
count : 1

Caught Executor Error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-psi4/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.


ids :
{'96876030'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-02-16 13:29 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 667 4 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45392 4 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-02-18 21:50 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 667 4 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45392 4 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-02-19 13:03 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 667 4 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45392 4 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-02-21 13:09 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 667 4 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45392 4 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

dotsdl added a commit that referenced this pull request Feb 23, 2022
@dotsdl
Merge pull request #223 from openforcefield/jacs_fragment_update
a4bd05f 
Add version 2 of the benchmark ligand fragments
@dotsdl dotsdl deleted the jacs_fragment_update branch February 23, 2022 17:37
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-02-24 13:38 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 667 4 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45392 4 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-02-25 13:11 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-02-28 13:18 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.2
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-03-01 13:44 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.3
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-03-02 13:19 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.3
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-03-03 13:29 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.3
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-03-04 14:05 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.3
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-03-05 17:23 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.3
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-03-06 13:42 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.3
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-03-07 17:43 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.0
openff.toolkit 0.10.3
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.5

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-03-09 14:53 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46361 7 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.3
basis_set_exchange v0.9
qcelemental v0.24.0
rdkit 2021.09.5

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-07-11 13:35 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46363 13 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.03.4

@openff-dangerbot
Copy link
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Lifecycle - Error Cycling Report
Dataset Name OpenFF-benchmark-ligand-fragments-v2.0
Dataset Type TorsionDriveDataset
UTC Datetime 2022-07-12 13:08 UTC

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

TorsionDriveRecord current status

specification COMPLETE RUNNING INCOMPLETE ERROR
default 670 1 0 0
gfn0xtb 667 4 0 0
gfn1xtb 665 6 0 0
gfn2xtb 671 0 0 0
gfnff 411 260 0 0
ani2x 0 671 0 0
openff-1.0.0 665 6 0 0
openff-1.1.1 666 5 0 0
openff-1.2.1 668 3 0 0
openff-1.3.0 666 5 0 0
openff-2.0.0 666 5 0 0
gaff-2.11 666 5 0 0

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
default 45401 1 0
gfn0xtb 44094 4 0
gfn1xtb 46437 7 0
gfn2xtb 45008 0 0
gfnff 27829 767 0
ani2x 158 1930 0
openff-1.0.0 46363 13 0
openff-1.1.1 46927 5 0
openff-1.2.1 46182 4 0
openff-1.3.0 47542 6 0
openff-2.0.0 46877 7 0
gaff-2.11 46807 9 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.3.1
openff.toolkit 0.10.6
basis_set_exchange v0.9
qcelemental v0.25.0
rdkit 2022.03.4

@j-wags j-wags removed the tracking label Apr 4, 2024
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@jthorton @openff-dangerbot @dotsdl @awvwgk @j-wags