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OpenFF RESP Polarizability Optimizations v1.1 #235

Merged
merged 5 commits into from
Oct 15, 2021
Merged

OpenFF RESP Polarizability Optimizations v1.1 #235

merged 5 commits into from
Oct 15, 2021

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dotsdl
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@dotsdl dotsdl commented Oct 15, 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!

@dotsdl
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dotsdl commented Oct 15, 2021

@jthorton this is blocked by openforcefield/openff-qcsubmit#173. Can we move to merge that and cut a openff-qcsubmit release?

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QCSubmit Validation Report

submissions/2021-10-01-OpenFF-resppol-mp2-single-point/dataset-v1.1.json.bz2
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
Elements O ,C ,N ,H
Valid Cmiles ✔️
Connected Dihedrals ✔️
No Linear Torsions ✔️
No Molecular Complexes ✔️
Valid Constraints ✔️
Complete Metatdata ✔️

QC Specification Report

submissions/2021-10-01-OpenFF-resppol-mp2-single-point/dataset-v1.1.json.bz2/MP2/aug-cc-pVTZ/X- submissions/2021-10-01-OpenFF-resppol-mp2-single-point/dataset-v1.1.json.bz2/MP2/aug-cc-pVTZ/X+ submissions/2021-10-01-OpenFF-resppol-mp2-single-point/dataset-v1.1.json.bz2/MP2/aug-cc-pVTZ/Y- submissions/2021-10-01-OpenFF-resppol-mp2-single-point/dataset-v1.1.json.bz2/MP2/aug-cc-pVTZ/Y+ submissions/2021-10-01-OpenFF-resppol-mp2-single-point/dataset-v1.1.json.bz2/MP2/aug-cc-pVTZ/Z- submissions/2021-10-01-OpenFF-resppol-mp2-single-point/dataset-v1.1.json.bz2/MP2/aug-cc-pVTZ/Z+ submissions/2021-10-01-OpenFF-resppol-mp2-single-point/dataset-v1.1.json.bz2/MP2/aug-cc-pVTZ
Specification Name MP2/aug-cc-pVTZ/X- MP2/aug-cc-pVTZ/X+ MP2/aug-cc-pVTZ/Y- MP2/aug-cc-pVTZ/Y+ MP2/aug-cc-pVTZ/Z- MP2/aug-cc-pVTZ/Z+ MP2/aug-cc-pVTZ
Method MP2 MP2 MP2 MP2 MP2 MP2 MP2
Basis aug-cc-pVTZ aug-cc-pVTZ aug-cc-pVTZ aug-cc-pVTZ aug-cc-pVTZ aug-cc-pVTZ aug-cc-pVTZ
Wavefunction Protocol orbitals_and_eigenvalues orbitals_and_eigenvalues orbitals_and_eigenvalues orbitals_and_eigenvalues orbitals_and_eigenvalues orbitals_and_eigenvalues orbitals_and_eigenvalues
Implicit Solvent
Keywords {"scf_type": "df", "mp2_type": "df", "E_CONVERGENCE": "1.0e-8", "PERTURB_H": true, "PERTURB_WITH": "DIPOLE", "PERTURB_DIPOLE": [-0.01, 0.0, 0.0]} {"scf_type": "df", "mp2_type": "df", "E_CONVERGENCE": "1.0e-8", "PERTURB_H": true, "PERTURB_WITH": "DIPOLE", "PERTURB_DIPOLE": [0.01, 0.0, 0.0]} {"scf_type": "df", "mp2_type": "df", "E_CONVERGENCE": "1.0e-8", "PERTURB_H": true, "PERTURB_WITH": "DIPOLE", "PERTURB_DIPOLE": [0.0, -0.01, 0.0]} {"scf_type": "df", "mp2_type": "df", "E_CONVERGENCE": "1.0e-8", "PERTURB_H": true, "PERTURB_WITH": "DIPOLE", "PERTURB_DIPOLE": [0.0, 0.01, 0.0]} {"scf_type": "df", "mp2_type": "df", "E_CONVERGENCE": "1.0e-8", "PERTURB_H": true, "PERTURB_WITH": "DIPOLE", "PERTURB_DIPOLE": [0.0, 0.0, -0.01]} {"scf_type": "df", "mp2_type": "df", "E_CONVERGENCE": "1.0e-8", "PERTURB_H": true, "PERTURB_WITH": "DIPOLE", "PERTURB_DIPOLE": [0.0, 0.0, 0.01]} {}
Validated ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️
Valid SCF Properties ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️
Full Basis Coverage ✔️ ✔️ ✔️ ✔️ ✔️ ✔️ ✔️
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

@dotsdl dotsdl merged commit df222b8 into master Oct 15, 2021
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dotsdl commented Oct 15, 2021

Submitting!

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Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-15 15:49 UTC

Response from public QCArchive:

{'MP2/aug-cc-pVTZ/X-': 105, 'MP2/aug-cc-pVTZ/X+': 105, 'MP2/aug-cc-pVTZ/Y-': 105, 'MP2/aug-cc-pVTZ/Y+': 105, 'MP2/aug-cc-pVTZ/Z-': 105, 'MP2/aug-cc-pVTZ/Z+': 105, 'MP2/aug-cc-pVTZ': 105}
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
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 RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-16 12:42 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 0 105 0
MP2/aug-cc-pVTZ/X+ 0 105 0
MP2/aug-cc-pVTZ/Y- 0 105 0
MP2/aug-cc-pVTZ/Y+ 0 105 0
MP2/aug-cc-pVTZ/Z- 0 105 0
MP2/aug-cc-pVTZ/Z+ 0 105 0
MP2/aug-cc-pVTZ 6 99 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
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 RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-17 12:40 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 0 105 0
MP2/aug-cc-pVTZ/X+ 0 105 0
MP2/aug-cc-pVTZ/Y- 0 105 0
MP2/aug-cc-pVTZ/Y+ 0 105 0
MP2/aug-cc-pVTZ/Z- 0 105 0
MP2/aug-cc-pVTZ/Z+ 0 105 0
MP2/aug-cc-pVTZ 6 99 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
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 RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-18 12:47 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 0 105 0
MP2/aug-cc-pVTZ/X+ 0 105 0
MP2/aug-cc-pVTZ/Y- 0 105 0
MP2/aug-cc-pVTZ/Y+ 0 105 0
MP2/aug-cc-pVTZ/Z- 0 105 0
MP2/aug-cc-pVTZ/Z+ 0 105 0
MP2/aug-cc-pVTZ 6 99 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
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 RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-19 12:43 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 0 105 0
MP2/aug-cc-pVTZ/X+ 0 105 0
MP2/aug-cc-pVTZ/Y- 0 105 0
MP2/aug-cc-pVTZ/Y+ 0 105 0
MP2/aug-cc-pVTZ/Z- 0 105 0
MP2/aug-cc-pVTZ/Z+ 0 105 0
MP2/aug-cc-pVTZ 6 99 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.03.5

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dotsdl commented Oct 19, 2021

Running managers on PRP and Lilac targeting this dataset's compute tag openff-resp, priority HIGH. Verified that the tasks have been assigned this compute tag / priority.

@wwilla7 watching one of these optimizations go on my own machine, it occurred to me that perhaps these can't converge due to the imposed dipole if the molecule is charged? Probably depends on the coordinate system and convergence criteria used; can discuss when we meet today.

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dotsdl commented Oct 19, 2021

Working with @wwilla7, we found that despite having the key store_wavefunction for each spec in this submission set to orbitals_and_eigenvalues, we observe no wavefunctions stored on any gradient ResultRecord object for any complete OptimizationRecord.

@bennybp, @jthorton, is this expected? I recall we had discussions around this before, but I don't recall the details.

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Could this be related to this psi4/psi4#2242

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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-20 12:44 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 90 4 11
MP2/aug-cc-pVTZ/X+ 91 3 11
MP2/aug-cc-pVTZ/Y- 88 5 12
MP2/aug-cc-pVTZ/Y+ 86 4 15
MP2/aug-cc-pVTZ/Z- 86 2 17
MP2/aug-cc-pVTZ/Z+ 79 11 15
MP2/aug-cc-pVTZ 99 6 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 81

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430689', '92430690',
'92430693', '92430694', '92430731', '92430732', '92430739', '92430755',
'92430798', '92430799', '92430800', '92430801', '92430824', '92430826',
'92430828', '92430866', '92430867', '92430874', '92430889', '92430890',
'92430891', '92430903', '92430904', '92430906', '92430929', '92430931',
'92430932', '92430934', '92430975', '92430990', '92431045', '92431046',
'92431047', '92431059', '92431060', '92431061', '92431062', '92431085',
'92431086', '92431087', '92431088', '92431090', '92431148', '92431152',
'92431156', '92431171', '92431172', '92431173', '92431198', '92431199',
'92431200', '92431201', '92431244', '92431245', '92431246', '92431247',
'92431248', '92431249', '92431290', '92431333', '92431337', '92431346',
'92431352', '92431353', '92431354', '92431366', '92431381', '92431382',
'92431417', '92431437', '92431455', '92431482', '92431485', '92431486',
'92431487', '92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
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 RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-21 12:48 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 1 13
MP2/aug-cc-pVTZ/X+ 91 0 14
MP2/aug-cc-pVTZ/Y- 90 0 15
MP2/aug-cc-pVTZ/Y+ 89 2 14
MP2/aug-cc-pVTZ/Z- 87 2 16
MP2/aug-cc-pVTZ/Z+ 84 1 20
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 92

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430692', '92430694', '92430731', '92430732',
'92430739', '92430755', '92430798', '92430799', '92430800', '92430801',
'92430824', '92430825', '92430826', '92430827', '92430828', '92430829',
'92430866', '92430867', '92430874', '92430889', '92430890', '92430891',
'92430903', '92430904', '92430905', '92430906', '92430929', '92430930',
'92430931', '92430932', '92430933', '92430934', '92430975', '92430990',
'92431045', '92431046', '92431047', '92431059', '92431060', '92431061',
'92431062', '92431085', '92431087', '92431088', '92431089', '92431148',
'92431152', '92431156', '92431171', '92431172', '92431173', '92431199',
'92431200', '92431201', '92431244', '92431245', '92431246', '92431248',
'92431249', '92431290', '92431333', '92431337', '92431338', '92431346',
'92431352', '92431353', '92431354', '92431366', '92431367', '92431382',
'92431417', '92431436', '92431437', '92431438', '92431439', '92431440',
'92431455', '92431468', '92431482', '92431485', '92431486', '92431487',
'92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.11

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-22 12:43 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 0 14
MP2/aug-cc-pVTZ/X+ 91 1 13
MP2/aug-cc-pVTZ/Y- 90 1 14
MP2/aug-cc-pVTZ/Y+ 89 1 15
MP2/aug-cc-pVTZ/Z- 87 3 15
MP2/aug-cc-pVTZ/Z+ 84 1 20
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 91

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430692', '92430693', '92430694', '92430731',
'92430732', '92430739', '92430755', '92430798', '92430799', '92430800',
'92430801', '92430824', '92430825', '92430826', '92430827', '92430828',
'92430866', '92430867', '92430874', '92430889', '92430890', '92430891',
'92430903', '92430904', '92430905', '92430906', '92430929', '92430930',
'92430931', '92430933', '92430934', '92430975', '92430990', '92431046',
'92431047', '92431059', '92431060', '92431061', '92431062', '92431085',
'92431086', '92431087', '92431088', '92431089', '92431090', '92431148',
'92431152', '92431156', '92431171', '92431172', '92431173', '92431198',
'92431199', '92431200', '92431201', '92431244', '92431246', '92431248',
'92431290', '92431333', '92431337', '92431338', '92431346', '92431352',
'92431353', '92431354', '92431366', '92431367', '92431381', '92431382',
'92431417', '92431436', '92431437', '92431438', '92431439', '92431440',
'92431455', '92431468', '92431482', '92431485', '92431486', '92431487',
'92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.11

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-23 12:44 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 1 13
MP2/aug-cc-pVTZ/X+ 91 0 14
MP2/aug-cc-pVTZ/Y- 90 2 13
MP2/aug-cc-pVTZ/Y+ 89 1 15
MP2/aug-cc-pVTZ/Z- 87 1 17
MP2/aug-cc-pVTZ/Z+ 84 2 19
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 91

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430692', '92430694', '92430731', '92430732',
'92430739', '92430755', '92430798', '92430799', '92430800', '92430801',
'92430824', '92430825', '92430826', '92430827', '92430828', '92430829',
'92430866', '92430867', '92430874', '92430889', '92430890', '92430891',
'92430903', '92430904', '92430905', '92430906', '92430930', '92430931',
'92430932', '92430933', '92430975', '92430990', '92431045', '92431046',
'92431047', '92431059', '92431060', '92431061', '92431062', '92431085',
'92431086', '92431087', '92431088', '92431090', '92431148', '92431152',
'92431156', '92431171', '92431172', '92431173', '92431198', '92431199',
'92431200', '92431201', '92431244', '92431246', '92431247', '92431248',
'92431249', '92431290', '92431333', '92431337', '92431338', '92431346',
'92431352', '92431353', '92431354', '92431366', '92431367', '92431381',
'92431382', '92431417', '92431437', '92431438', '92431439', '92431440',
'92431455', '92431468', '92431482', '92431485', '92431486', '92431487',
'92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.11

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-24 12:46 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 1 13
MP2/aug-cc-pVTZ/X+ 91 0 14
MP2/aug-cc-pVTZ/Y- 90 0 15
MP2/aug-cc-pVTZ/Y+ 89 1 15
MP2/aug-cc-pVTZ/Z- 87 3 15
MP2/aug-cc-pVTZ/Z+ 84 3 18
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 90

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430693', '92430694', '92430731', '92430732',
'92430739', '92430755', '92430798', '92430799', '92430800', '92430801',
'92430824', '92430825', '92430826', '92430827', '92430828', '92430829',
'92430866', '92430867', '92430874', '92430889', '92430890', '92430891',
'92430903', '92430904', '92430905', '92430906', '92430929', '92430930',
'92430931', '92430932', '92430933', '92430934', '92430975', '92430990',
'92431045', '92431046', '92431047', '92431059', '92431060', '92431061',
'92431062', '92431085', '92431086', '92431087', '92431088', '92431089',
'92431148', '92431152', '92431156', '92431171', '92431172', '92431173',
'92431198', '92431199', '92431200', '92431244', '92431245', '92431248',
'92431249', '92431290', '92431333', '92431337', '92431338', '92431346',
'92431352', '92431353', '92431354', '92431366', '92431367', '92431381',
'92431382', '92431417', '92431436', '92431437', '92431439', '92431440',
'92431455', '92431482', '92431485', '92431486', '92431487', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.11

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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-25 14:08 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 2 12
MP2/aug-cc-pVTZ/X+ 91 0 14
MP2/aug-cc-pVTZ/Y- 90 1 14
MP2/aug-cc-pVTZ/Y+ 89 0 16
MP2/aug-cc-pVTZ/Z- 87 1 17
MP2/aug-cc-pVTZ/Z+ 84 5 16
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 89

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430691', '92430692', '92430694', '92430731', '92430732', '92430739',
'92430755', '92430798', '92430799', '92430800', '92430801', '92430824',
'92430825', '92430826', '92430827', '92430828', '92430829', '92430866',
'92430867', '92430874', '92430889', '92430890', '92430891', '92430903',
'92430904', '92430905', '92430906', '92430929', '92430930', '92430932',
'92430933', '92430934', '92430975', '92430990', '92431045', '92431046',
'92431047', '92431059', '92431060', '92431061', '92431062', '92431085',
'92431086', '92431087', '92431088', '92431089', '92431090', '92431148',
'92431152', '92431156', '92431171', '92431172', '92431173', '92431198',
'92431200', '92431201', '92431244', '92431245', '92431246', '92431247',
'92431248', '92431249', '92431290', '92431333', '92431337', '92431338',
'92431346', '92431352', '92431353', '92431354', '92431366', '92431367',
'92431381', '92431382', '92431417', '92431438', '92431440', '92431455',
'92431468', '92431482', '92431485', '92431486', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.11

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-26 14:39 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 0 14
MP2/aug-cc-pVTZ/X+ 91 0 14
MP2/aug-cc-pVTZ/Y- 90 3 12
MP2/aug-cc-pVTZ/Y+ 89 4 12
MP2/aug-cc-pVTZ/Z- 87 2 16
MP2/aug-cc-pVTZ/Z+ 84 2 19
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 87

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430692', '92430693', '92430694', '92430731',
'92430732', '92430739', '92430755', '92430798', '92430799', '92430800',
'92430801', '92430824', '92430825', '92430826', '92430827', '92430828',
'92430829', '92430866', '92430867', '92430874', '92430889', '92430890',
'92430891', '92430903', '92430904', '92430905', '92430906', '92430929',
'92430931', '92430933', '92430975', '92430990', '92431045', '92431046',
'92431047', '92431059', '92431060', '92431062', '92431085', '92431086',
'92431087', '92431148', '92431152', '92431156', '92431171', '92431172',
'92431173', '92431198', '92431199', '92431200', '92431201', '92431244',
'92431245', '92431246', '92431247', '92431290', '92431333', '92431337',
'92431338', '92431346', '92431352', '92431353', '92431354', '92431366',
'92431367', '92431381', '92431382', '92431417', '92431436', '92431437',
'92431438', '92431439', '92431468', '92431482', '92431485', '92431486',
'92431487', '92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.0
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.11

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-27 14:55 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 3 11
MP2/aug-cc-pVTZ/X+ 91 2 12
MP2/aug-cc-pVTZ/Y- 90 1 14
MP2/aug-cc-pVTZ/Y+ 89 2 14
MP2/aug-cc-pVTZ/Z- 87 4 14
MP2/aug-cc-pVTZ/Z+ 84 2 19
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 84

None

ids :
{'92430586', '92430599', '92430601', '92430602', '92430689', '92430691',
'92430693', '92430694', '92430731', '92430732', '92430739', '92430755',
'92430798', '92430799', '92430800', '92430801', '92430824', '92430825',
'92430826', '92430827', '92430866', '92430867', '92430874', '92430889',
'92430890', '92430891', '92430903', '92430904', '92430905', '92430906',
'92430929', '92430930', '92430932', '92430933', '92430934', '92430975',
'92430990', '92431045', '92431046', '92431047', '92431059', '92431060',
'92431061', '92431062', '92431085', '92431088', '92431089', '92431090',
'92431148', '92431152', '92431156', '92431171', '92431172', '92431173',
'92431198', '92431199', '92431201', '92431244', '92431246', '92431247',
'92431248', '92431333', '92431337', '92431338', '92431346', '92431352',
'92431353', '92431354', '92431366', '92431367', '92431382', '92431417',
'92431436', '92431437', '92431439', '92431440', '92431455', '92431468',
'92431482', '92431485', '92431486', '92431487', '92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-28 14:45 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 2 12
MP2/aug-cc-pVTZ/X+ 91 1 13
MP2/aug-cc-pVTZ/Y- 90 1 14
MP2/aug-cc-pVTZ/Y+ 89 0 16
MP2/aug-cc-pVTZ/Z- 87 2 16
MP2/aug-cc-pVTZ/Z+ 84 2 19
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 90

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430692', '92430694', '92430731', '92430732', '92430739',
'92430755', '92430798', '92430799', '92430800', '92430801', '92430824',
'92430825', '92430826', '92430828', '92430829', '92430866', '92430867',
'92430874', '92430889', '92430890', '92430891', '92430903', '92430904',
'92430905', '92430906', '92430929', '92430930', '92430931', '92430932',
'92430934', '92430975', '92430990', '92431045', '92431046', '92431047',
'92431059', '92431060', '92431061', '92431062', '92431085', '92431086',
'92431087', '92431088', '92431089', '92431090', '92431148', '92431152',
'92431156', '92431171', '92431172', '92431173', '92431198', '92431199',
'92431200', '92431201', '92431244', '92431245', '92431246', '92431247',
'92431249', '92431290', '92431337', '92431338', '92431346', '92431352',
'92431353', '92431354', '92431366', '92431367', '92431381', '92431382',
'92431417', '92431436', '92431438', '92431440', '92431455', '92431468',
'92431482', '92431485', '92431486', '92431487', '92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-29 16:20 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 1 13
MP2/aug-cc-pVTZ/X+ 91 0 14
MP2/aug-cc-pVTZ/Y- 90 0 15
MP2/aug-cc-pVTZ/Y+ 89 0 16
MP2/aug-cc-pVTZ/Z- 87 0 18
MP2/aug-cc-pVTZ/Z+ 84 0 21
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 97

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430692', '92430693', '92430694', '92430732',
'92430739', '92430755', '92430798', '92430799', '92430800', '92430801',
'92430824', '92430825', '92430826', '92430827', '92430828', '92430829',
'92430866', '92430867', '92430874', '92430889', '92430890', '92430891',
'92430903', '92430904', '92430905', '92430906', '92430929', '92430930',
'92430931', '92430932', '92430933', '92430934', '92430975', '92430990',
'92431045', '92431046', '92431047', '92431059', '92431060', '92431061',
'92431062', '92431085', '92431086', '92431087', '92431088', '92431089',
'92431090', '92431148', '92431152', '92431156', '92431171', '92431172',
'92431173', '92431198', '92431199', '92431200', '92431201', '92431244',
'92431245', '92431246', '92431247', '92431248', '92431249', '92431290',
'92431333', '92431337', '92431338', '92431346', '92431352', '92431353',
'92431354', '92431366', '92431367', '92431381', '92431382', '92431417',
'92431436', '92431437', '92431438', '92431439', '92431440', '92431455',
'92431468', '92431482', '92431485', '92431486', '92431487', '92431488',
'92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-30 15:38 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 2 12
MP2/aug-cc-pVTZ/X+ 91 1 13
MP2/aug-cc-pVTZ/Y- 90 4 11
MP2/aug-cc-pVTZ/Y+ 89 3 13
MP2/aug-cc-pVTZ/Z- 87 0 18
MP2/aug-cc-pVTZ/Z+ 84 0 21
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 88

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430692', '92430693', '92430731', '92430739',
'92430755', '92430798', '92430799', '92430800', '92430801', '92430824',
'92430825', '92430827', '92430828', '92430829', '92430866', '92430867',
'92430874', '92430889', '92430890', '92430891', '92430903', '92430904',
'92430905', '92430931', '92430932', '92430934', '92430975', '92430990',
'92431045', '92431046', '92431047', '92431059', '92431060', '92431062',
'92431085', '92431086', '92431087', '92431090', '92431148', '92431152',
'92431156', '92431171', '92431172', '92431173', '92431198', '92431199',
'92431200', '92431201', '92431244', '92431245', '92431246', '92431247',
'92431248', '92431249', '92431290', '92431333', '92431337', '92431338',
'92431346', '92431352', '92431353', '92431354', '92431366', '92431367',
'92431381', '92431382', '92431417', '92431436', '92431437', '92431438',
'92431439', '92431440', '92431455', '92431468', '92431482', '92431485',
'92431486', '92431487', '92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-10-31 14:52 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 0 14
MP2/aug-cc-pVTZ/X+ 91 3 11
MP2/aug-cc-pVTZ/Y- 90 1 14
MP2/aug-cc-pVTZ/Y+ 89 1 15
MP2/aug-cc-pVTZ/Z- 87 2 16
MP2/aug-cc-pVTZ/Z+ 84 0 21
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 91

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430692', '92430693', '92430694', '92430731',
'92430732', '92430739', '92430755', '92430798', '92430799', '92430800',
'92430801', '92430824', '92430826', '92430827', '92430866', '92430867',
'92430874', '92430889', '92430890', '92430891', '92430903', '92430904',
'92430905', '92430906', '92430929', '92430930', '92430931', '92430932',
'92430933', '92430975', '92430990', '92431045', '92431046', '92431047',
'92431059', '92431060', '92431061', '92431062', '92431085', '92431086',
'92431087', '92431088', '92431089', '92431148', '92431152', '92431156',
'92431171', '92431172', '92431173', '92431198', '92431200', '92431201',
'92431244', '92431245', '92431246', '92431248', '92431249', '92431290',
'92431333', '92431337', '92431338', '92431346', '92431352', '92431353',
'92431354', '92431366', '92431367', '92431381', '92431382', '92431417',
'92431436', '92431437', '92431438', '92431439', '92431440', '92431455',
'92431468', '92431482', '92431485', '92431486', '92431487', '92431488',
'92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-01 16:21 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 3 11
MP2/aug-cc-pVTZ/X+ 91 2 12
MP2/aug-cc-pVTZ/Y- 90 3 12
MP2/aug-cc-pVTZ/Y+ 89 2 14
MP2/aug-cc-pVTZ/Z- 87 0 18
MP2/aug-cc-pVTZ/Z+ 84 4 17
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 84

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430693', '92430732', '92430739', '92430755',
'92430798', '92430799', '92430800', '92430801', '92430824', '92430826',
'92430827', '92430828', '92430866', '92430867', '92430874', '92430889',
'92430890', '92430891', '92430903', '92430904', '92430905', '92430906',
'92430929', '92430930', '92430933', '92430934', '92430975', '92431045',
'92431046', '92431047', '92431059', '92431060', '92431061', '92431062',
'92431085', '92431087', '92431088', '92431090', '92431148', '92431152',
'92431156', '92431171', '92431172', '92431173', '92431198', '92431199',
'92431200', '92431201', '92431244', '92431245', '92431246', '92431247',
'92431248', '92431249', '92431290', '92431333', '92431337', '92431338',
'92431346', '92431352', '92431353', '92431354', '92431366', '92431367',
'92431381', '92431382', '92431417', '92431436', '92431437', '92431439',
'92431468', '92431482', '92431485', '92431486', '92431487', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-03 14:00 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 3 11
MP2/aug-cc-pVTZ/X+ 91 7 7
MP2/aug-cc-pVTZ/Y- 90 6 9
MP2/aug-cc-pVTZ/Y+ 89 6 10
MP2/aug-cc-pVTZ/Z- 87 6 12
MP2/aug-cc-pVTZ/Z+ 84 4 17
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 66

None

ids :
{'92430586', '92430599', '92430601', '92430602', '92430689', '92430690',
'92430693', '92430694', '92430731', '92430732', '92430739', '92430755',
'92430800', '92430824', '92430828', '92430866', '92430867', '92430874',
'92430889', '92430891', '92430903', '92430904', '92430906', '92430929',
'92430934', '92430975', '92430990', '92431045', '92431047', '92431059',
'92431061', '92431062', '92431085', '92431086', '92431087', '92431152',
'92431156', '92431171', '92431172', '92431173', '92431198', '92431199',
'92431201', '92431244', '92431245', '92431333', '92431337', '92431338',
'92431346', '92431352', '92431353', '92431354', '92431367', '92431381',
'92431382', '92431417', '92431436', '92431438', '92431455', '92431468',
'92431482', '92431485', '92431486', '92431487', '92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-07 13:04 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 0 14
MP2/aug-cc-pVTZ/X+ 91 0 14
MP2/aug-cc-pVTZ/Y- 90 0 15
MP2/aug-cc-pVTZ/Y+ 89 0 16
MP2/aug-cc-pVTZ/Z- 87 0 18
MP2/aug-cc-pVTZ/Z+ 84 0 21
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 98

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430692', '92430693', '92430694', '92430731',
'92430732', '92430739', '92430755', '92430798', '92430799', '92430800',
'92430801', '92430824', '92430825', '92430826', '92430827', '92430828',
'92430829', '92430866', '92430867', '92430874', '92430889', '92430890',
'92430891', '92430903', '92430904', '92430905', '92430906', '92430929',
'92430930', '92430931', '92430932', '92430933', '92430934', '92430975',
'92430990', '92431045', '92431046', '92431047', '92431059', '92431060',
'92431061', '92431062', '92431085', '92431086', '92431087', '92431088',
'92431089', '92431090', '92431148', '92431152', '92431156', '92431171',
'92431172', '92431173', '92431198', '92431199', '92431200', '92431201',
'92431244', '92431245', '92431246', '92431247', '92431248', '92431249',
'92431290', '92431333', '92431337', '92431338', '92431346', '92431352',
'92431353', '92431354', '92431366', '92431367', '92431381', '92431382',
'92431417', '92431436', '92431437', '92431438', '92431439', '92431440',
'92431455', '92431468', '92431482', '92431485', '92431486', '92431487',
'92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-08 14:04 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 3 11
MP2/aug-cc-pVTZ/X+ 91 2 12
MP2/aug-cc-pVTZ/Y- 90 5 10
MP2/aug-cc-pVTZ/Y+ 89 3 13
MP2/aug-cc-pVTZ/Z- 88 5 12
MP2/aug-cc-pVTZ/Z+ 84 4 17
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 75

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430693', '92430732', '92430739', '92430755',
'92430798', '92430799', '92430800', '92430801', '92430824', '92430825',
'92430826', '92430829', '92430866', '92430867', '92430874', '92430889',
'92430890', '92430891', '92430903', '92430904', '92430905', '92430906',
'92430929', '92430933', '92430990', '92431045', '92431046', '92431047',
'92431059', '92431060', '92431061', '92431062', '92431085', '92431089',
'92431090', '92431148', '92431152', '92431156', '92431171', '92431172',
'92431173', '92431198', '92431199', '92431200', '92431244', '92431245',
'92431290', '92431337', '92431338', '92431346', '92431352', '92431353',
'92431354', '92431366', '92431367', '92431381', '92431382', '92431417',
'92431436', '92431437', '92431438', '92431439', '92431455', '92431468',
'92431482', '92431485', '92431486'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
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Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-09 13:36 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 3 11
MP2/aug-cc-pVTZ/X+ 91 2 12
MP2/aug-cc-pVTZ/Y- 90 4 11
MP2/aug-cc-pVTZ/Y+ 89 3 13
MP2/aug-cc-pVTZ/Z- 88 3 14
MP2/aug-cc-pVTZ/Z+ 84 5 16
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 77

None

ids :
{'92430586', '92430599', '92430601', '92430602', '92430689', '92430690',
'92430692', '92430694', '92430731', '92430732', '92430739', '92430755',
'92430798', '92430799', '92430800', '92430825', '92430826', '92430827',
'92430828', '92430829', '92430866', '92430867', '92430874', '92430890',
'92430891', '92430903', '92430904', '92430905', '92430906', '92430929',
'92430930', '92430931', '92430934', '92430990', '92431045', '92431046',
'92431047', '92431060', '92431061', '92431062', '92431085', '92431086',
'92431087', '92431089', '92431148', '92431152', '92431156', '92431171',
'92431172', '92431198', '92431199', '92431200', '92431201', '92431245',
'92431246', '92431247', '92431248', '92431290', '92431337', '92431338',
'92431346', '92431352', '92431353', '92431354', '92431366', '92431382',
'92431417', '92431437', '92431440', '92431455', '92431468', '92431482',
'92431485', '92431486', '92431487', '92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-10 13:02 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 0 14
MP2/aug-cc-pVTZ/X+ 91 4 10
MP2/aug-cc-pVTZ/Y- 90 5 10
MP2/aug-cc-pVTZ/Y+ 89 6 10
MP2/aug-cc-pVTZ/Z- 88 6 11
MP2/aug-cc-pVTZ/Z+ 84 3 18
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 73

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430692', '92430693', '92430694', '92430731',
'92430732', '92430739', '92430755', '92430798', '92430800', '92430824',
'92430827', '92430828', '92430829', '92430866', '92430867', '92430874',
'92430889', '92430890', '92430903', '92430904', '92430905', '92430906',
'92430929', '92430933', '92430975', '92430990', '92431046', '92431047',
'92431059', '92431060', '92431062', '92431085', '92431087', '92431090',
'92431148', '92431156', '92431171', '92431173', '92431199', '92431200',
'92431201', '92431244', '92431246', '92431247', '92431249', '92431290',
'92431338', '92431352', '92431353', '92431354', '92431366', '92431367',
'92431381', '92431382', '92431417', '92431436', '92431438', '92431439',
'92431455', '92431482', '92431485', '92431486', '92431487', '92431488',
'92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-11 17:02 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 3 11
MP2/aug-cc-pVTZ/X+ 91 2 12
MP2/aug-cc-pVTZ/Y- 90 5 10
MP2/aug-cc-pVTZ/Y+ 89 5 11
MP2/aug-cc-pVTZ/Z- 88 5 12
MP2/aug-cc-pVTZ/Z+ 84 5 16
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 72

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430692', '92430693', '92430731', '92430732', '92430755',
'92430798', '92430799', '92430800', '92430801', '92430824', '92430825',
'92430826', '92430829', '92430866', '92430867', '92430874', '92430889',
'92430890', '92430891', '92430903', '92430905', '92430929', '92430930',
'92430933', '92430934', '92430990', '92431045', '92431046', '92431047',
'92431060', '92431061', '92431062', '92431085', '92431087', '92431088',
'92431148', '92431156', '92431171', '92431172', '92431173', '92431198',
'92431199', '92431200', '92431201', '92431244', '92431245', '92431248',
'92431337', '92431338', '92431352', '92431354', '92431366', '92431367',
'92431381', '92431382', '92431417', '92431437', '92431438', '92431440',
'92431455', '92431482', '92431485', '92431486', '92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.8.13
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-12 12:50 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 5 9
MP2/aug-cc-pVTZ/X+ 91 3 11
MP2/aug-cc-pVTZ/Y- 90 6 9
MP2/aug-cc-pVTZ/Y+ 89 5 11
MP2/aug-cc-pVTZ/Z- 88 7 10
MP2/aug-cc-pVTZ/Z+ 84 5 16
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 66

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430732', '92430755', '92430798', '92430800',
'92430801', '92430824', '92430827', '92430828', '92430829', '92430866',
'92430867', '92430874', '92430890', '92430903', '92430904', '92430905',
'92430906', '92430929', '92430930', '92430931', '92430990', '92431046',
'92431047', '92431059', '92431060', '92431061', '92431085', '92431086',
'92431088', '92431090', '92431148', '92431152', '92431171', '92431172',
'92431198', '92431200', '92431201', '92431244', '92431246', '92431249',
'92431290', '92431338', '92431353', '92431354', '92431366', '92431367',
'92431381', '92431417', '92431436', '92431437', '92431439', '92431455',
'92431468', '92431482', '92431486', '92431487', '92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-12 16:10 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 14 0
MP2/aug-cc-pVTZ/X+ 91 14 0
MP2/aug-cc-pVTZ/Y- 90 13 2
MP2/aug-cc-pVTZ/Y+ 89 14 2
MP2/aug-cc-pVTZ/Z- 88 14 3
MP2/aug-cc-pVTZ/Z+ 84 20 1
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 8

None

ids :
{'92430889', '92430934', '92431089', '92431156', '92431173', '92431245',
'92431247', '92431440'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.23.0
rdkit 2021.09.2

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF RESP Polarizability Optimizations v1.1
Dataset Type OptimizationDataset
UTC Datetime 2021-11-16 01:24 UTC

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

OptimizationRecord current status

specification COMPLETE INCOMPLETE ERROR
MP2/aug-cc-pVTZ/X- 91 0 14
MP2/aug-cc-pVTZ/X+ 91 0 14
MP2/aug-cc-pVTZ/Y- 90 0 15
MP2/aug-cc-pVTZ/Y+ 89 1 15
MP2/aug-cc-pVTZ/Z- 88 1 16
MP2/aug-cc-pVTZ/Z+ 84 0 21
MP2/aug-cc-pVTZ 105 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) 
-------------------------------------
count : 95

None

ids :
{'92430586', '92430599', '92430600', '92430601', '92430602', '92430689',
'92430690', '92430691', '92430692', '92430693', '92430694', '92430731',
'92430732', '92430739', '92430755', '92430798', '92430799', '92430800',
'92430801', '92430824', '92430825', '92430826', '92430827', '92430828',
'92430829', '92430866', '92430867', '92430874', '92430889', '92430890',
'92430891', '92430903', '92430904', '92430905', '92430906', '92430929',
'92430930', '92430931', '92430932', '92430933', '92430934', '92430975',
'92430990', '92431045', '92431046', '92431047', '92431059', '92431060',
'92431061', '92431062', '92431085', '92431086', '92431087', '92431088',
'92431090', '92431148', '92431152', '92431156', '92431171', '92431172',
'92431173', '92431198', '92431199', '92431200', '92431201', '92431244',
'92431245', '92431246', '92431248', '92431249', '92431290', '92431337',
'92431338', '92431346', '92431352', '92431353', '92431354', '92431366',
'92431367', '92431381', '92431382', '92431417', '92431436', '92431437',
'92431438', '92431439', '92431440', '92431455', '92431468', '92431482',
'92431485', '92431486', '92431487', '92431488', '92431504'}
-------------------------------------
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.2.4
openff.toolkit 0.10.1
basis_set_exchange v0.9
qcelemental v0.23.0
rdkit 2021.09.2

@dotsdl dotsdl removed the tracking label Dec 7, 2021
dotsdl added a commit that referenced this pull request Feb 23, 2022
@dotsdl
Merge pull request #235 from openforcefield/resppol-v1.1
33b9063 
OpenFF RESP Polarizability Optimizations v1.1
@dotsdl dotsdl deleted the resppol-v1.1 branch February 23, 2022 17:37
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3 participants
@dotsdl @openff-dangerbot @jthorton