Theory benchmark - ANI-2x, GFN2-XTB, heavy-aug-cc-pV(T+d)Z compute specs #237

pavankum · 2021-10-21T18:05:28Z

Compute Expansion Checklist

Compute expansion filename matches pattern compute*.json; may feature a compression extension, such as .bz2
QCSubmit validation passed
Ready to submit!

jthorton · 2021-10-22T12:02:00Z

@pavankum thanks for adding this, we should expect ani to fail for a few of these which is fine, can we also add gfn1xtb and gfnff as I am interested to see how they compare! It also looks like the splitting of the specification in qcfractal has uncovered a bug in qcsubmit 😢 . PR for the fix is here

pavankum · 2021-10-22T14:42:46Z

Thank you for the review @JoshHorton!! Added the additional specs.

pavankum · 2021-10-22T14:49:17Z

@jthorton Can we merge this without the validation pass then? Since these are plain compute specs and we are not adding any additional molecules.

jthorton · 2021-10-22T14:55:56Z

@pavankum I believe so, I am not 100% sure if it will work but I can quickly do a qcsubmit release if not so give it a try 🤞

jthorton

LGTM!

openff-dangerbot · 2021-10-22T15:00:49Z

Lifecycle - Backlog

Merged dataset moved from "Backlog" to "Queued for Submission".

pavankum · 2021-10-22T15:04:42Z

Thank you @jthorton :)

openff-dangerbot · 2021-10-22T15:06:46Z

Lifecycle - QCSubmit Submission Report : FAILED


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-22 15:06 UTC

Response from public QCArchive:

Traceback (most recent call last):
File "/usr/share/miniconda/envs/queued-submit/lib/python3.7/site-packages/openff/qcsubmit/datasets/datasets.py", line 698, in _get_missing_basis_coverage
basis_meta = bse.get_metadata()[basis]
KeyError: 'aug-cc-pv_tpd_z'

During handling of the above exception, another exception occurred:

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 844, in submit
return dataset_qcs.submit(client=client, ignore_errors=True, 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 705, in _get_missing_basis_coverage
basis_meta = bse.get_metadata()[basis]
KeyError: 'aug-cc-pv_tpd_z'

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

pavankum · 2021-10-22T15:14:00Z

Ah, unexpected failure with the QM method, there is a heavy-aug-cc-pv_tpd_z.gbs in psi4, maybe there is an error in parsing that?

pavankum · 2021-10-22T15:19:09Z

aug-cc-pv_tpd_z is taken as aug-cc-pv(t+d)z by bse, so have to modify my basis as (t+d)

openff-dangerbot · 2021-10-23T12:41:08Z

Lifecycle - QCSubmit Submission Report : FAILED


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-23 12:41 UTC

Response from public QCArchive:

Traceback (most recent call last):
File "/usr/share/miniconda/envs/queued-submit/lib/python3.7/site-packages/openff/qcsubmit/datasets/datasets.py", line 698, in _get_missing_basis_coverage
basis_meta = bse.get_metadata()[basis]
KeyError: 'aug-cc-pv_tpd_z'

During handling of the above exception, another exception occurred:

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 844, in submit
return dataset_qcs.submit(client=client, ignore_errors=True, 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 705, in _get_missing_basis_coverage
basis_meta = bse.get_metadata()[basis]
KeyError: 'aug-cc-pv_tpd_z'

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 · 2021-10-24T12:39:19Z

Lifecycle - QCSubmit Submission Report : FAILED


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-24 12:39 UTC

Response from public QCArchive:

Traceback (most recent call last):
File "/usr/share/miniconda/envs/queued-submit/lib/python3.7/site-packages/openff/qcsubmit/datasets/datasets.py", line 698, in _get_missing_basis_coverage
basis_meta = bse.get_metadata()[basis]
KeyError: 'aug-cc-pv_tpd_z'

During handling of the above exception, another exception occurred:

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 844, in submit
return dataset_qcs.submit(client=client, ignore_errors=True, 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 705, in _get_missing_basis_coverage
basis_meta = bse.get_metadata()[basis]
KeyError: 'aug-cc-pv_tpd_z'

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 · 2021-10-24T20:17:46Z

Lifecycle - QCSubmit Submission Report : SUCCESS


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-24 20:17 UTC

Response from public QCArchive:

{'mp2/heavy-aug-cc-pv(t+d)z': 1416, 'gfn1xtb': 1416, 'gfn2xtb': 1416, 'gfnff': 1416, 'ani2x': 1416}

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 · 2021-10-25T13:47:19Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-25 13:47 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	10812	2956	632
gfn1xtb	9851	4317	232
gfn2xtb	10844	2924	632
gfnff	10770	2998	632
ani2x	10809	2959	632

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 1232

None

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'76486533', '76486534'}
-------------------------------------

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 · 2021-10-26T14:12:52Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-26 14:12 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	10915	2853	632
gfn1xtb	9400	4968	32
gfn2xtb	9540	4828	32
gfnff	10856	3112	432
ani2x	10361	3607	432

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 1032

None

ids :
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'76486299', '76486300', '76486303', '76486307', '76486308', '76486309',
'76486310', '76486311', '76486312', '76486314', '76486315', '76486316',
'76486320', '76486328', '76486329', '76486330', '76486332', '76486335',
'76486336', '76486337', '76486338', '76486339', '76486340', '76486342',
'76486343', '76486344', '76486345', '76486347', '76486348', '76486349',
'76486350', '76486352', '76486353', '76486354', '76486357', '76486358',
'76486359', '76486360', '76486361', '76486362', '76486364', '76486365',
'76486366', '76486368', '76486369', '76486370', '76486371', '76486373',
'76486374', '76486380', '76486382', '76486385', '76486386', '76486388',
'76486389', '76486391', '76486392', '76486393', '76486394', '76486395',
'76486397', '76486398', '76486400', '76486401', '76486402', '76486404',
'76486405', '76486408', '76486409', '76486412', '76486413', '76486414',
'76486416', '76486417', '76486418', '76486419', '76486420', '76486421',
'76486422', '76486424', '76486426', '76486428', '76486429', '76486430',
'76486431', '76486432', '76486433', '76486434', '76486435', '76486436',
'76486437', '76486438', '76486439', '76486440', '76486441', '76486442',
'76486446', '76486447', '76486448', '76486449', '76486450', '76486452',
'76486453', '76486455', '76486456', '76486457', '76486458', '76486459',
'76486460', '76486461', '76486462', '76486463', '76486464', '76486465',
'76486469', '76486471', '76486472', '76486473', '76486474', '76486475',
'76486476', '76486477', '76486478', '76486480', '76486481', '76486482',
'76486483', '76486484', '76486485', '76486486', '76486487', '76486489',
'76486490', '76486491', '76486494', '76486495', '76486496', '76486497',
'76486498', '76486500', '76486502', '76486503', '76486505', '76486506',
'76486507', '76486509', '76486513', '76486515', '76486516', '76486519',
'76486520', '76486521', '76486522', '76486523', '76486524', '76486525',
'76486527', '76486528', '76486529', '76486532', '76486533', '76486534'}
-------------------------------------

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 · 2021-10-27T14:20:46Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-27 14:20 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	10695	3673	32
gfn1xtb	9376	4992	32
gfn2xtb	9515	4853	32
gfnff	10053	4315	32
ani2x	10008	4360	32

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 32

None

ids :
{'76470269', '76470294', '76470606', '76470696', '76470858', '76470979',
'76471014', '76471015', '76471091', '76471108', '76471198', '76471217',
'76471344', '76471411', '76471430', '76471529', '76485197', '76485222',
'76485534', '76485624', '76485786', '76485907', '76485942', '76485943',
'76486019', '76486036', '76486126', '76486145', '76486272', '76486339',
'76486358', '76486457'}
-------------------------------------

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 · 2021-10-28T14:19:23Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-28 14:19 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	10171	4197	32
gfn1xtb	9605	4763	32
gfn2xtb	9552	4816	32
gfnff	9541	4827	32
ani2x	9480	4888	32

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 32

None

ids :
{'76470269', '76470294', '76470606', '76470696', '76470858', '76470979',
'76471014', '76471015', '76471091', '76471108', '76471198', '76471217',
'76471344', '76471411', '76471430', '76471529', '76485197', '76485222',
'76485534', '76485624', '76485786', '76485907', '76485942', '76485943',
'76486019', '76486036', '76486126', '76486145', '76486272', '76486339',
'76486358', '76486457'}
-------------------------------------

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 · 2021-10-29T14:17:52Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-29 14:17 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	10253	3715	432
gfn1xtb	9273	5095	32
gfn2xtb	9390	4978	32
gfnff	9459	4909	32
ani2x	9830	4538	32

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 432

None

ids :
{'76470269', '76470294', '76470606', '76470696', '76470858', '76470979',
'76471014', '76471015', '76471091', '76471108', '76471198', '76471217',
'76471344', '76471411', '76471430', '76471529', '76485125', '76485132',
'76485135', '76485137', '76485139', '76485145', '76485146', '76485148',
'76485150', '76485151', '76485153', '76485154', '76485157', '76485159',
'76485161', '76485166', '76485168', '76485172', '76485174', '76485179',
'76485182', '76485183', '76485186', '76485187', '76485190', '76485191',
'76485195', '76485196', '76485197', '76485198', '76485200', '76485202',
'76485206', '76485207', '76485216', '76485219', '76485221', '76485222',
'76485226', '76485227', '76485232', '76485233', '76485251', '76485254',
'76485259', '76485264', '76485266', '76485267', '76485269', '76485273',
'76485284', '76485285', '76485287', '76485293', '76485311', '76485319',
'76485324', '76485328', '76485331', '76485335', '76485340', '76485343',
'76485348', '76485352', '76485353', '76485355', '76485359', '76485365',
'76485372', '76485377', '76485379', '76485381', '76485383', '76485386',
'76485393', '76485396', '76485399', '76485404', '76485408', '76485416',
'76485421', '76485427', '76485430', '76485433', '76485436', '76485440',
'76485449', '76485451', '76485463', '76485466', '76485471', '76485483',
'76485485', '76485488', '76485490', '76485492', '76485493', '76485494',
'76485498', '76485500', '76485502', '76485509', '76485513', '76485517',
'76485527', '76485530', '76485532', '76485534', '76485541', '76485545',
'76485549', '76485551', '76485552', '76485554', '76485557', '76485559',
'76485562', '76485570', '76485571', '76485572', '76485576', '76485577',
'76485579', '76485583', '76485590', '76485591', '76485597', '76485603',
'76485605', '76485606', '76485608', '76485616', '76485617', '76485622',
'76485623', '76485624', '76485625', '76485629', '76485632', '76485635',
'76485639', '76485643', '76485644', '76485648', '76485650', '76485653',
'76485654', '76485655', '76485656', '76485657', '76485660', '76485672',
'76485678', '76485679', '76485683', '76485689', '76485690', '76485699',
'76485704', '76485705', '76485706', '76485714', '76485726', '76485733',
'76485734', '76485735', '76485740', '76485750', '76485753', '76485755',
'76485757', '76485759', '76485762', '76485773', '76485774', '76485775',
'76485777', '76485780', '76485784', '76485786', '76485788', '76485794',
'76485795', '76485804', '76485805', '76485807', '76485813', '76485815',
'76485819', '76485820', '76485822', '76485828', '76485832', '76485838',
'76485839', '76485845', '76485850', '76485852', '76485858', '76485861',
'76485862', '76485863', '76485864', '76485866', '76485868', '76485869',
'76485873', '76485877', '76485880', '76485881', '76485882', '76485893',
'76485897', '76485903', '76485905', '76485907', '76485909', '76485911',
'76485912', '76485913', '76485915', '76485916', '76485917', '76485920',
'76485922', '76485924', '76485927', '76485929', '76485932', '76485933',
'76485938', '76485942', '76485943', '76485944', '76485945', '76485946',
'76485947', '76485948', '76485952', '76485955', '76485958', '76485964',
'76485965', '76485966', '76485968', '76485969', '76485978', '76485981',
'76485982', '76485997', '76486000', '76486005', '76486006', '76486008',
'76486009', '76486010', '76486012', '76486013', '76486016', '76486019',
'76486020', '76486021', '76486023', '76486024', '76486025', '76486029',
'76486036', '76486037', '76486038', '76486040', '76486044', '76486045',
'76486047', '76486052', '76486062', '76486063', '76486065', '76486071',
'76486072', '76486078', '76486083', '76486086', '76486089', '76486090',
'76486094', '76486095', '76486099', '76486107', '76486109', '76486111',
'76486114', '76486115', '76486116', '76486117', '76486118', '76486119',
'76486124', '76486125', '76486126', '76486127', '76486131', '76486132',
'76486137', '76486142', '76486143', '76486145', '76486146', '76486147',
'76486151', '76486164', '76486169', '76486170', '76486171', '76486175',
'76486179', '76486184', '76486189', '76486190', '76486191', '76486197',
'76486200', '76486203', '76486205', '76486207', '76486213', '76486215',
'76486216', '76486219', '76486222', '76486225', '76486230', '76486233',
'76486234', '76486236', '76486237', '76486243', '76486248', '76486251',
'76486263', '76486267', '76486270', '76486272', '76486276', '76486277',
'76486279', '76486290', '76486292', '76486300', '76486305', '76486309',
'76486313', '76486319', '76486323', '76486324', '76486325', '76486331',
'76486333', '76486334', '76486339', '76486340', '76486341', '76486343',
'76486346', '76486350', '76486351', '76486355', '76486357', '76486358',
'76486365', '76486367', '76486371', '76486375', '76486388', '76486389',
'76486391', '76486392', '76486394', '76486396', '76486397', '76486399',
'76486403', '76486406', '76486410', '76486411', '76486414', '76486415',
'76486420', '76486421', '76486422', '76486427', '76486429', '76486443',
'76486457', '76486458', '76486460', '76486462', '76486467', '76486471',
'76486474', '76486479', '76486480', '76486481', '76486488', '76486491',
'76486493', '76486494', '76486499', '76486502', '76486508', '76486510',
'76486511', '76486512', '76486517', '76486519', '76486523', '76486530'}
-------------------------------------

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 · 2021-10-30T14:18:34Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-30 14:18 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	9430	4938	32
gfn1xtb	9402	4966	32
gfn2xtb	9507	4861	32
gfnff	9435	4933	32
ani2x	9466	4902	32

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 32

None

ids :
{'76470269', '76470294', '76470606', '76470696', '76470858', '76470979',
'76471014', '76471015', '76471091', '76471108', '76471198', '76471217',
'76471344', '76471411', '76471430', '76471529', '76485197', '76485222',
'76485534', '76485624', '76485786', '76485907', '76485942', '76485943',
'76486019', '76486036', '76486126', '76486145', '76486272', '76486339',
'76486358', '76486457'}
-------------------------------------

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 · 2021-10-31T14:18:18Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-10-31 14:18 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	9611	4757	32
gfn1xtb	9579	4789	32
gfn2xtb	9554	4814	32
gfnff	9514	4854	32
ani2x	9552	4816	32

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 32

None

ids :
{'76470269', '76470294', '76470606', '76470696', '76470858', '76470979',
'76471014', '76471015', '76471091', '76471108', '76471198', '76471217',
'76471344', '76471411', '76471430', '76471529', '76485197', '76485222',
'76485534', '76485624', '76485786', '76485907', '76485942', '76485943',
'76486019', '76486036', '76486126', '76486145', '76486272', '76486339',
'76486358', '76486457'}
-------------------------------------

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 · 2021-11-01T14:25:06Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-01 14:25 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	10706	3662	32
gfn1xtb	9989	4379	32
gfn2xtb	9611	4757	32
gfnff	10032	4336	32
ani2x	9621	4747	32

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 32

None

ids :
{'76470269', '76470294', '76470606', '76470696', '76470858', '76470979',
'76471014', '76471015', '76471091', '76471108', '76471198', '76471217',
'76471344', '76471411', '76471430', '76471529', '76485197', '76485222',
'76485534', '76485624', '76485786', '76485907', '76485942', '76485943',
'76486019', '76486036', '76486126', '76486145', '76486272', '76486339',
'76486358', '76486457'}
-------------------------------------

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 · 2021-11-23T12:48:56Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-23 12:48 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	30	42

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905431', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906045', '92906047', '92906050', '92906060',
'92906073', '92906092', '92906101', '92906122', '92906148', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905437', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906046', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906157', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905442', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906049', '92906053', '92906068', '92906091', '92906100',
'92906113', '92906141', '92906151', '92906161', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 42

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92906832', '92906857', '92906898', '92906912', '92906922', '92906949',
'92906958', '92906986', '92907080', '92907086', '92907087', '92907107',
'92907131', '92907204', '92907210', '92907218', '92907224', '92907234',
'92907238', '92907268', '92907362', '92907382', '92907396', '92907425',
'92907442', '92907491', '92907520', '92907555', '92907588', '92907656',
'92907668', '92907710', '92907835', '92907846', '92907855', '92907964',
'92908012', '92908045', '92908148', '92908197', '92908206', '92908224'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-11-24T00:29:17Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-24 00:29 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	69	3

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 3

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92907382', '92907425', '92907396'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-11-24T00:48:45Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-24 00:48 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	866	90
ani2x	1344	69	3

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 30

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905448', '92905465', '92905493', '92905502',
'92905558', '92905565', '92905578', '92905583', '92905650', '92905668',
'92905683', '92905693', '92905740', '92905753', '92905771', '92905780',
'92905834', '92905853', '92905864', '92905884', '92905935', '92905951',
'92905963', '92905977', '92906036', '92906039', '92906047', '92906060'}
-------------------------------------
-------------------------------------
count : 30

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905450', '92905468', '92905494', '92905507',
'92905560', '92905569', '92905581', '92905595', '92905656', '92905673',
'92905684', '92905695', '92905745', '92905754', '92905776', '92905781',
'92905839', '92905856', '92905870', '92905887', '92905942', '92905958',
'92905964', '92905981', '92906037', '92906045', '92906048', '92906061'}
-------------------------------------
-------------------------------------
count : 30

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905452', '92905470', '92905500', '92905514',
'92905564', '92905576', '92905582', '92905600', '92905659', '92905675',
'92905685', '92905696', '92905748', '92905760', '92905778', '92905782',
'92905847', '92905857', '92905876', '92905892', '92905950', '92905962',
'92905967', '92905983', '92906038', '92906046', '92906049', '92906068'}
-------------------------------------
-------------------------------------
count : 3

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92907425', '92907396', '92907382'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-11-24T03:06:15Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-24 03:06 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	665	291
ani2x	1344	69	3

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 97

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905958', '92905963', '92905971', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906092',
'92906101', '92906122', '92906148', '92906168', '92906187', '92906195',
'92906203', '92906219', '92906225', '92906248', '92906262', '92906278',
'92906301', '92906311', '92906320', '92906327', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906420', '92906437', '92906450',
'92906470', '92906483', '92906511', '92906558', '92906612', '92906632',
'92906653', '92906681', '92906698', '92906711', '92906727', '92906734',
'92906748'}
-------------------------------------
-------------------------------------
count : 97

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905962',
'92905964', '92905975', '92905977', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906097',
'92906106', '92906125', '92906150', '92906169', '92906192', '92906196',
'92906207', '92906221', '92906226', '92906249', '92906264', '92906293',
'92906304', '92906312', '92906322', '92906328', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906435', '92906438', '92906451',
'92906473', '92906487', '92906513', '92906560', '92906613', '92906633',
'92906662', '92906686', '92906699', '92906714', '92906728', '92906743',
'92906752'}
-------------------------------------
-------------------------------------
count : 97

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905967',
'92905976', '92905981', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906100',
'92906113', '92906141', '92906151', '92906170', '92906194', '92906199',
'92906210', '92906224', '92906228', '92906258', '92906267', '92906300',
'92906306', '92906318', '92906323', '92906333', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906436', '92906444', '92906452',
'92906476', '92906489', '92906525', '92906561', '92906621', '92906635',
'92906665', '92906691', '92906700', '92906715', '92906730', '92906744',
'92906753'}
-------------------------------------
-------------------------------------
count : 3

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92907382', '92907396', '92907425'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-11-24T13:03:21Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-24 13:03 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	69	3

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 3

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92907382', '92907396', '92907425'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

pavankum · 2021-11-24T17:40:26Z

@dotsdl when you have a moment can you please raise the memory of xtb workers, this seems related to memory issues @jthorton pointed out in his submission #223

Edit: Ahh, sorry I misread that xtb failures are due to memory, nvm

concurrent.futures.process.BrokenProcessPool: A process in the process pool was terminated abruptly while the future was running or pending.

openff-dangerbot · 2021-11-25T12:48:08Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-25 12:48 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	69	3

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 3

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92907382', '92907425', '92907396'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-11-26T12:47:35Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-26 12:47 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	69	3

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 3

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92907425', '92907382', '92907396'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-11-27T12:44:49Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-27 12:44 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	30	42

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 42

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92906832', '92906857', '92906898', '92906912', '92906922', '92906949',
'92906958', '92906986', '92907080', '92907086', '92907087', '92907107',
'92907131', '92907204', '92907210', '92907218', '92907224', '92907234',
'92907238', '92907268', '92907362', '92907382', '92907396', '92907425',
'92907442', '92907491', '92907520', '92907555', '92907588', '92907656',
'92907668', '92907710', '92907835', '92907846', '92907855', '92907964',
'92908012', '92908045', '92908148', '92908197', '92908206', '92908224'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-11-28T12:47:54Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-28 12:47 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	30	42

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906037', '92906039', '92906047', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906038', '92906045', '92906048', '92906050', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906046', '92906049', '92906051', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 42

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92906832', '92906857', '92906898', '92906912', '92906922', '92906949',
'92906958', '92906986', '92907080', '92907086', '92907087', '92907107',
'92907131', '92907204', '92907210', '92907218', '92907224', '92907234',
'92907238', '92907268', '92907362', '92907382', '92907396', '92907425',
'92907442', '92907491', '92907520', '92907555', '92907588', '92907656',
'92907668', '92907710', '92907835', '92907846', '92907855', '92907964',
'92908012', '92908045', '92908148', '92908197', '92908206', '92908224'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-11-29T12:47:28Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-29 12:47 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	30	42

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 42

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92906832', '92906857', '92906898', '92906912', '92906922', '92906949',
'92906958', '92906986', '92907080', '92907086', '92907087', '92907107',
'92907131', '92907204', '92907210', '92907218', '92907224', '92907234',
'92907238', '92907268', '92907362', '92907382', '92907396', '92907425',
'92907442', '92907491', '92907520', '92907555', '92907588', '92907656',
'92907668', '92907710', '92907835', '92907846', '92907855', '92907964',
'92908012', '92908045', '92908148', '92908197', '92908206', '92908224'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-11-30T12:50:08Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-11-30 12:50 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	30	42

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 42

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92906832', '92906857', '92906898', '92906912', '92906922', '92906949',
'92906958', '92906986', '92907080', '92907086', '92907087', '92907107',
'92907131', '92907204', '92907210', '92907218', '92907224', '92907234',
'92907238', '92907268', '92907362', '92907382', '92907396', '92907425',
'92907442', '92907491', '92907520', '92907555', '92907588', '92907656',
'92907668', '92907710', '92907835', '92907846', '92907855', '92907964',
'92908012', '92908045', '92908148', '92908197', '92908206', '92908224'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-12-01T12:48:41Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-12-01 12:48 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	30	42

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 42

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92906832', '92906857', '92906898', '92906912', '92906922', '92906949',
'92906958', '92906986', '92907080', '92907086', '92907087', '92907107',
'92907131', '92907204', '92907210', '92907218', '92907224', '92907234',
'92907238', '92907268', '92907362', '92907382', '92907396', '92907425',
'92907442', '92907491', '92907520', '92907555', '92907588', '92907656',
'92907668', '92907710', '92907835', '92907846', '92907855', '92907964',
'92908012', '92908045', '92908148', '92908197', '92908206', '92908224'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

pavankum · 2021-12-01T23:24:15Z

@dotsdl @jthorton I tried to dig into the errored xtb jobs locally by running the task with qcengine.compute() but they all fail with the following error for me,

FailedOperation(error=ComputeError(error_type='runtime_error', error_message='Single point calculation failed:\n-2- gfnff_calculator_singlepoint: Force-field method terminated\n-1- gfnff_eg: EEQ charge constrain error'))

The original error from the traceback seems to be cluster/worker configuration associated since I saw the same error on some qm jobs too. Should we terminate the xtb workers on lilac and just run on newcastle for now, or restart the xtb workers on lilac?

openff-dangerbot · 2021-12-02T12:48:50Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-12-02 12:48 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	582	374
ani2x	1344	30	42

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 125

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906638', '92906653', '92906671', '92906681', '92906693', '92906698',
'92906701', '92906711', '92906718', '92906727', '92906748', '92906754',
'92906762', '92906772', '92906789', '92906805', '92906818'}
-------------------------------------
-------------------------------------
count : 125

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906639', '92906662', '92906672', '92906686', '92906695', '92906699',
'92906706', '92906714', '92906722', '92906728', '92906752', '92906757',
'92906763', '92906778', '92906792', '92906811', '92906819'}
-------------------------------------
-------------------------------------
count : 124

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906648', '92906665', '92906677', '92906691', '92906696', '92906700',
'92906710', '92906715', '92906725', '92906730', '92906753', '92906758',
'92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 42

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92906832', '92906857', '92906898', '92906912', '92906922', '92906949',
'92906958', '92906986', '92907080', '92907086', '92907087', '92907107',
'92907131', '92907204', '92907210', '92907218', '92907224', '92907234',
'92907238', '92907268', '92907362', '92907382', '92907396', '92907425',
'92907442', '92907491', '92907520', '92907555', '92907588', '92907656',
'92907668', '92907710', '92907835', '92907846', '92907855', '92907964',
'92908012', '92908045', '92908148', '92908197', '92908206', '92908224'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-12-03T15:54:55Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-12-03 15:54 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	840	576	0
gfn2xtb	840	576	0
gfnff	460	576	380
ani2x	1344	30	42

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905515', '92905526',
'92905531', '92905545', '92905558', '92905565', '92905578', '92905583',
'92905603', '92905617', '92905631', '92905642', '92905650', '92905668',
'92905683', '92905693', '92905709', '92905721', '92905726', '92905731',
'92905740', '92905753', '92905771', '92905780', '92905783', '92905790',
'92905795', '92905810', '92905834', '92905853', '92905864', '92905884',
'92905895', '92905900', '92905910', '92905922', '92905935', '92905951',
'92905963', '92905971', '92905977', '92905989', '92905996', '92906011',
'92906036', '92906039', '92906047', '92906050', '92906060', '92906073',
'92906092', '92906101', '92906122', '92906148', '92906157', '92906168',
'92906187', '92906195', '92906203', '92906212', '92906219', '92906225',
'92906234', '92906248', '92906262', '92906268', '92906278', '92906301',
'92906311', '92906320', '92906327', '92906337', '92906344', '92906359',
'92906371', '92906378', '92906402', '92906409', '92906420', '92906437',
'92906450', '92906455', '92906462', '92906470', '92906483', '92906492',
'92906505', '92906511', '92906526', '92906532', '92906544', '92906558',
'92906572', '92906587', '92906598', '92906603', '92906612', '92906622',
'92906632', '92906638', '92906653', '92906671', '92906681', '92906693',
'92906698', '92906701', '92906711', '92906718', '92906727', '92906734',
'92906748', '92906754', '92906762', '92906772', '92906789', '92906805',
'92906818'}
-------------------------------------
-------------------------------------
count : 127

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905523', '92905527',
'92905532', '92905548', '92905560', '92905569', '92905581', '92905595',
'92905608', '92905619', '92905636', '92905644', '92905656', '92905673',
'92905684', '92905695', '92905712', '92905722', '92905727', '92905736',
'92905745', '92905754', '92905776', '92905781', '92905787', '92905792',
'92905800', '92905828', '92905839', '92905856', '92905870', '92905887',
'92905897', '92905904', '92905920', '92905923', '92905942', '92905958',
'92905964', '92905975', '92905981', '92905992', '92906000', '92906016',
'92906037', '92906045', '92906048', '92906051', '92906061', '92906079',
'92906097', '92906106', '92906125', '92906150', '92906161', '92906169',
'92906192', '92906196', '92906207', '92906213', '92906221', '92906226',
'92906236', '92906249', '92906264', '92906271', '92906293', '92906304',
'92906312', '92906322', '92906328', '92906341', '92906345', '92906362',
'92906372', '92906386', '92906406', '92906415', '92906435', '92906438',
'92906451', '92906457', '92906464', '92906473', '92906487', '92906501',
'92906508', '92906513', '92906527', '92906533', '92906550', '92906560',
'92906575', '92906589', '92906600', '92906606', '92906613', '92906624',
'92906633', '92906639', '92906662', '92906672', '92906686', '92906695',
'92906699', '92906706', '92906714', '92906722', '92906728', '92906743',
'92906752', '92906757', '92906763', '92906778', '92906792', '92906811',
'92906819'}
-------------------------------------
-------------------------------------
count : 126

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905524', '92905528',
'92905541', '92905549', '92905564', '92905576', '92905582', '92905600',
'92905612', '92905624', '92905637', '92905645', '92905659', '92905675',
'92905685', '92905696', '92905713', '92905723', '92905729', '92905739',
'92905748', '92905760', '92905778', '92905782', '92905789', '92905793',
'92905803', '92905829', '92905847', '92905857', '92905876', '92905892',
'92905898', '92905906', '92905921', '92905934', '92905950', '92905962',
'92905967', '92905976', '92905983', '92905993', '92906007', '92906029',
'92906038', '92906046', '92906049', '92906053', '92906068', '92906091',
'92906100', '92906113', '92906141', '92906151', '92906164', '92906170',
'92906194', '92906199', '92906210', '92906216', '92906224', '92906228',
'92906238', '92906258', '92906267', '92906276', '92906300', '92906306',
'92906318', '92906323', '92906333', '92906343', '92906356', '92906369',
'92906374', '92906389', '92906407', '92906416', '92906436', '92906444',
'92906452', '92906458', '92906466', '92906476', '92906489', '92906502',
'92906510', '92906525', '92906529', '92906534', '92906556', '92906561',
'92906580', '92906593', '92906602', '92906609', '92906621', '92906626',
'92906635', '92906648', '92906665', '92906677', '92906691', '92906696',
'92906700', '92906710', '92906715', '92906725', '92906730', '92906744',
'92906753', '92906758', '92906767', '92906787', '92906803', '92906813'}
-------------------------------------
-------------------------------------
count : 42

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92906832', '92906857', '92906898', '92906912', '92906922', '92906949',
'92906958', '92906986', '92907080', '92907086', '92907087', '92907107',
'92907131', '92907204', '92907210', '92907218', '92907224', '92907234',
'92907238', '92907268', '92907362', '92907382', '92907396', '92907425',
'92907442', '92907491', '92907520', '92907555', '92907588', '92907656',
'92907668', '92907710', '92907835', '92907846', '92907855', '92907964',
'92908012', '92908045', '92908148', '92908197', '92908206', '92908224'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-12-04T12:47:29Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-12-04 12:47 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	1415	0	1
gfn2xtb	1416	0	0
gfnff	744	0	672
ani2x	1344	30	42

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 588

Single point calculation failed:
-2- gfnff_calculator_singlepoint: Force-field method terminated
-1- gfnff_eg: EEQ charge constrain error

ids :
{'92905407', '92905413', '92905415', '92905418', '92905423', '92905428',
'92905429', '92905432', '92905434', '92905436', '92905444', '92905451',
'92905462', '92905464', '92905469', '92905471', '92905487', '92905490',
'92905499', '92905509', '92905510', '92905511', '92905513', '92905515',
'92905517', '92905518', '92905521', '92905523', '92905524', '92905525',
'92905530', '92905537', '92905544', '92905547', '92905552', '92905562',
'92905566', '92905568', '92905571', '92905592', '92905593', '92905596',
'92905599', '92905602', '92905603', '92905605', '92905608', '92905610',
'92905612', '92905615', '92905627', '92905634', '92905638', '92905646',
'92905647', '92905649', '92905650', '92905651', '92905654', '92905655',
'92905656', '92905659', '92905665', '92905676', '92905677', '92905680',
'92905683', '92905684', '92905685', '92905686', '92905688', '92905689',
'92905692', '92905698', '92905699', '92905701', '92905703', '92905705',
'92905707', '92905711', '92905717', '92905726', '92905727', '92905728',
'92905729', '92905735', '92905737', '92905740', '92905741', '92905742',
'92905743', '92905745', '92905746', '92905748', '92905751', '92905752',
'92905764', '92905767', '92905772', '92905774', '92905783', '92905787',
'92905789', '92905790', '92905792', '92905793', '92905795', '92905797',
'92905798', '92905800', '92905803', '92905804', '92905805', '92905810',
'92905823', '92905824', '92905828', '92905829', '92905832', '92905834',
'92905836', '92905838', '92905839', '92905840', '92905847', '92905848',
'92905853', '92905856', '92905857', '92905862', '92905864', '92905870',
'92905871', '92905876', '92905884', '92905887', '92905892', '92905894',
'92905895', '92905896', '92905897', '92905898', '92905900', '92905902',
'92905903', '92905904', '92905905', '92905906', '92905910', '92905911',
'92905916', '92905918', '92905920', '92905921', '92905922', '92905923',
'92905925', '92905933', '92905934', '92905935', '92905937', '92905938',
'92905939', '92905941', '92905942', '92905948', '92905950', '92905951',
'92905955', '92905956', '92905958', '92905962', '92905963', '92905964',
'92905967', '92905970', '92905971', '92905975', '92905976', '92905977',
'92905981', '92905982', '92905983', '92905984', '92905988', '92905989',
'92905991', '92905992', '92905993', '92905996', '92905999', '92906000',
'92906004', '92906007', '92906011', '92906013', '92906016', '92906017',
'92906018', '92906019', '92906020', '92906021', '92906029', '92906036',
'92906037', '92906038', '92906039', '92906045', '92906046', '92906047',
'92906048', '92906049', '92906050', '92906051', '92906053', '92906056',
'92906060', '92906061', '92906062', '92906067', '92906068', '92906073',
'92906078', '92906079', '92906085', '92906088', '92906090', '92906091',
'92906092', '92906095', '92906097', '92906098', '92906099', '92906100',
'92906101', '92906105', '92906106', '92906107', '92906108', '92906113',
'92906115', '92906116', '92906117', '92906119', '92906122', '92906125',
'92906130', '92906132', '92906134', '92906135', '92906137', '92906140',
'92906141', '92906142', '92906143', '92906148', '92906150', '92906151',
'92906153', '92906157', '92906158', '92906159', '92906160', '92906161',
'92906163', '92906164', '92906165', '92906168', '92906169', '92906170',
'92906179', '92906180', '92906186', '92906187', '92906190', '92906192',
'92906194', '92906195', '92906196', '92906197', '92906198', '92906199',
'92906201', '92906202', '92906203', '92906204', '92906206', '92906207',
'92906209', '92906210', '92906212', '92906213', '92906216', '92906219',
'92906220', '92906221', '92906224', '92906225', '92906226', '92906228',
'92906229', '92906233', '92906234', '92906236', '92906238', '92906244',
'92906246', '92906248', '92906249', '92906255', '92906257', '92906258',
'92906260', '92906261', '92906262', '92906264', '92906266', '92906267',
'92906268', '92906269', '92906270', '92906271', '92906274', '92906276',
'92906278', '92906282', '92906289', '92906290', '92906292', '92906293',
'92906299', '92906300', '92906301', '92906303', '92906304', '92906306',
'92906307', '92906310', '92906311', '92906312', '92906314', '92906318',
'92906320', '92906322', '92906323', '92906325', '92906327', '92906328',
'92906333', '92906335', '92906337', '92906339', '92906341', '92906343',
'92906344', '92906345', '92906348', '92906353', '92906354', '92906356',
'92906359', '92906361', '92906362', '92906369', '92906371', '92906372',
'92906373', '92906374', '92906378', '92906379', '92906384', '92906386',
'92906389', '92906398', '92906400', '92906402', '92906406', '92906407',
'92906408', '92906409', '92906411', '92906415', '92906416', '92906420',
'92906426', '92906429', '92906435', '92906436', '92906437', '92906438',
'92906440', '92906441', '92906442', '92906444', '92906448', '92906450',
'92906451', '92906452', '92906454', '92906455', '92906457', '92906458',
'92906459', '92906460', '92906461', '92906462', '92906464', '92906466',
'92906468', '92906470', '92906471', '92906473', '92906474', '92906476',
'92906478', '92906479', '92906481', '92906483', '92906485', '92906487',
'92906488', '92906489', '92906492', '92906493', '92906496', '92906499',
'92906500', '92906501', '92906502', '92906505', '92906508', '92906510',
'92906511', '92906513', '92906516', '92906520', '92906525', '92906526',
'92906527', '92906529', '92906532', '92906533', '92906534', '92906539',
'92906541', '92906544', '92906550', '92906551', '92906554', '92906556',
'92906558', '92906560', '92906561', '92906563', '92906567', '92906568',
'92906572', '92906575', '92906578', '92906580', '92906583', '92906586',
'92906587', '92906588', '92906589', '92906593', '92906595', '92906597',
'92906598', '92906599', '92906600', '92906602', '92906603', '92906606',
'92906609', '92906612', '92906613', '92906614', '92906615', '92906619',
'92906620', '92906621', '92906622', '92906624', '92906626', '92906632',
'92906633', '92906634', '92906635', '92906636', '92906638', '92906639',
'92906641', '92906643', '92906644', '92906646', '92906648', '92906651',
'92906653', '92906655', '92906657', '92906658', '92906660', '92906661',
'92906662', '92906663', '92906665', '92906666', '92906671', '92906672',
'92906677', '92906680', '92906681', '92906683', '92906685', '92906686',
'92906691', '92906693', '92906695', '92906696', '92906698', '92906699',
'92906700', '92906701', '92906706', '92906707', '92906710', '92906711',
'92906713', '92906714', '92906715', '92906718', '92906719', '92906720',
'92906722', '92906723', '92906724', '92906725', '92906726', '92906727',
'92906728', '92906730', '92906731', '92906734', '92906739', '92906741',
'92906742', '92906743', '92906744', '92906745', '92906748', '92906750',
'92906752', '92906753', '92906754', '92906756', '92906757', '92906758',
'92906759', '92906760', '92906762', '92906763', '92906766', '92906767',
'92906768', '92906770', '92906772', '92906775', '92906777', '92906778',
'92906779', '92906784', '92906785', '92906787', '92906789', '92906792',
'92906793', '92906795', '92906799', '92906800', '92906802', '92906803',
'92906805', '92906807', '92906811', '92906813', '92906818', '92906819'}
-------------------------------------
-------------------------------------
count : 42

QCEngine Input Error: TorchANI model 'ani2x' does not support symbols: {'P'}.

ids :
{'92906832', '92906857', '92906898', '92906912', '92906922', '92906949',
'92906958', '92906986', '92907080', '92907086', '92907087', '92907107',
'92907131', '92907204', '92907210', '92907218', '92907224', '92907234',
'92907238', '92907268', '92907362', '92907382', '92907396', '92907425',
'92907442', '92907491', '92907520', '92907555', '92907588', '92907656',
'92907668', '92907710', '92907835', '92907846', '92907855', '92907964',
'92908012', '92908045', '92908148', '92908197', '92908206', '92908224'}
-------------------------------------
-------------------------------------
count : 28

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905404', '92905427', '92905437', '92905448', '92905453', '92905465',
'92905475', '92905485', '92905493', '92905502', '92905526', '92905531',
'92905545', '92905558', '92905565', '92905578', '92905583', '92905617',
'92905631', '92905642', '92905668', '92905693', '92905709', '92905721',
'92905731', '92905753', '92905771', '92905780'}
-------------------------------------
-------------------------------------
count : 28

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905409', '92905430', '92905442', '92905450', '92905456', '92905468',
'92905481', '92905489', '92905494', '92905507', '92905527', '92905532',
'92905548', '92905560', '92905569', '92905581', '92905595', '92905619',
'92905636', '92905644', '92905673', '92905695', '92905712', '92905722',
'92905736', '92905754', '92905776', '92905781'}
-------------------------------------
-------------------------------------
count : 28

Caught Executor Error:
Traceback (most recent call last):
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 384, in __get_result
raise self._exception
File "/opt/conda/envs/qcfractal/lib/python3.7/site-packages/qcfractal/queue/executor_adapter.py", line 15, in _get_future
return future.result()
File "/opt/conda/envs/qcfractal/lib/python3.7/concurrent/futures/_base.py", line 428, in result
return self.__get_result()
File "/opt/conda/envs/qcfractal/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 :
{'92905422', '92905431', '92905447', '92905452', '92905460', '92905470',
'92905484', '92905492', '92905500', '92905514', '92905528', '92905541',
'92905549', '92905564', '92905576', '92905582', '92905600', '92905624',
'92905637', '92905645', '92905675', '92905696', '92905713', '92905723',
'92905739', '92905760', '92905778', '92905782'}
-------------------------------------
-------------------------------------
count : 1

Caught Executor Error:
Traceback (most recent call last):
File "/mnt/nfs/home/njh238/miniconda3/envs/qcarchive-worker-openff-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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-xtb/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 :
{'92903064'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-12-05T12:50:31Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-12-05 12:50 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	1416	0	0
gfn2xtb	1416	0	0
gfnff	744	0	672
ani2x	1344	72	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 672

Single point calculation failed:
-2- gfnff_calculator_singlepoint: Force-field method terminated
-1- gfnff_eg: EEQ charge constrain error

ids :
{'92905404', '92905407', '92905409', '92905413', '92905415', '92905418',
'92905422', '92905423', '92905427', '92905428', '92905429', '92905430',
'92905431', '92905432', '92905434', '92905436', '92905437', '92905442',
'92905444', '92905447', '92905448', '92905450', '92905451', '92905452',
'92905453', '92905456', '92905460', '92905462', '92905464', '92905465',
'92905468', '92905469', '92905470', '92905471', '92905475', '92905481',
'92905484', '92905485', '92905487', '92905489', '92905490', '92905492',
'92905493', '92905494', '92905499', '92905500', '92905502', '92905507',
'92905509', '92905510', '92905511', '92905513', '92905514', '92905515',
'92905517', '92905518', '92905521', '92905523', '92905524', '92905525',
'92905526', '92905527', '92905528', '92905530', '92905531', '92905532',
'92905537', '92905541', '92905544', '92905545', '92905547', '92905548',
'92905549', '92905552', '92905558', '92905560', '92905562', '92905564',
'92905565', '92905566', '92905568', '92905569', '92905571', '92905576',
'92905578', '92905581', '92905582', '92905583', '92905592', '92905593',
'92905595', '92905596', '92905599', '92905600', '92905602', '92905603',
'92905605', '92905608', '92905610', '92905612', '92905615', '92905617',
'92905619', '92905624', '92905627', '92905631', '92905634', '92905636',
'92905637', '92905638', '92905642', '92905644', '92905645', '92905646',
'92905647', '92905649', '92905650', '92905651', '92905654', '92905655',
'92905656', '92905659', '92905665', '92905668', '92905673', '92905675',
'92905676', '92905677', '92905680', '92905683', '92905684', '92905685',
'92905686', '92905688', '92905689', '92905692', '92905693', '92905695',
'92905696', '92905698', '92905699', '92905701', '92905703', '92905705',
'92905707', '92905709', '92905711', '92905712', '92905713', '92905717',
'92905721', '92905722', '92905723', '92905726', '92905727', '92905728',
'92905729', '92905731', '92905735', '92905736', '92905737', '92905739',
'92905740', '92905741', '92905742', '92905743', '92905745', '92905746',
'92905748', '92905751', '92905752', '92905753', '92905754', '92905760',
'92905764', '92905767', '92905771', '92905772', '92905774', '92905776',
'92905778', '92905780', '92905781', '92905782', '92905783', '92905787',
'92905789', '92905790', '92905792', '92905793', '92905795', '92905797',
'92905798', '92905800', '92905803', '92905804', '92905805', '92905810',
'92905823', '92905824', '92905828', '92905829', '92905832', '92905834',
'92905836', '92905838', '92905839', '92905840', '92905847', '92905848',
'92905853', '92905856', '92905857', '92905862', '92905864', '92905870',
'92905871', '92905876', '92905884', '92905887', '92905892', '92905894',
'92905895', '92905896', '92905897', '92905898', '92905900', '92905902',
'92905903', '92905904', '92905905', '92905906', '92905910', '92905911',
'92905916', '92905918', '92905920', '92905921', '92905922', '92905923',
'92905925', '92905933', '92905934', '92905935', '92905937', '92905938',
'92905939', '92905941', '92905942', '92905948', '92905950', '92905951',
'92905955', '92905956', '92905958', '92905962', '92905963', '92905964',
'92905967', '92905970', '92905971', '92905975', '92905976', '92905977',
'92905981', '92905982', '92905983', '92905984', '92905988', '92905989',
'92905991', '92905992', '92905993', '92905996', '92905999', '92906000',
'92906004', '92906007', '92906011', '92906013', '92906016', '92906017',
'92906018', '92906019', '92906020', '92906021', '92906029', '92906036',
'92906037', '92906038', '92906039', '92906045', '92906046', '92906047',
'92906048', '92906049', '92906050', '92906051', '92906053', '92906056',
'92906060', '92906061', '92906062', '92906067', '92906068', '92906073',
'92906078', '92906079', '92906085', '92906088', '92906090', '92906091',
'92906092', '92906095', '92906097', '92906098', '92906099', '92906100',
'92906101', '92906105', '92906106', '92906107', '92906108', '92906113',
'92906115', '92906116', '92906117', '92906119', '92906122', '92906125',
'92906130', '92906132', '92906134', '92906135', '92906137', '92906140',
'92906141', '92906142', '92906143', '92906148', '92906150', '92906151',
'92906153', '92906157', '92906158', '92906159', '92906160', '92906161',
'92906163', '92906164', '92906165', '92906168', '92906169', '92906170',
'92906179', '92906180', '92906186', '92906187', '92906190', '92906192',
'92906194', '92906195', '92906196', '92906197', '92906198', '92906199',
'92906201', '92906202', '92906203', '92906204', '92906206', '92906207',
'92906209', '92906210', '92906212', '92906213', '92906216', '92906219',
'92906220', '92906221', '92906224', '92906225', '92906226', '92906228',
'92906229', '92906233', '92906234', '92906236', '92906238', '92906244',
'92906246', '92906248', '92906249', '92906255', '92906257', '92906258',
'92906260', '92906261', '92906262', '92906264', '92906266', '92906267',
'92906268', '92906269', '92906270', '92906271', '92906274', '92906276',
'92906278', '92906282', '92906289', '92906290', '92906292', '92906293',
'92906299', '92906300', '92906301', '92906303', '92906304', '92906306',
'92906307', '92906310', '92906311', '92906312', '92906314', '92906318',
'92906320', '92906322', '92906323', '92906325', '92906327', '92906328',
'92906333', '92906335', '92906337', '92906339', '92906341', '92906343',
'92906344', '92906345', '92906348', '92906353', '92906354', '92906356',
'92906359', '92906361', '92906362', '92906369', '92906371', '92906372',
'92906373', '92906374', '92906378', '92906379', '92906384', '92906386',
'92906389', '92906398', '92906400', '92906402', '92906406', '92906407',
'92906408', '92906409', '92906411', '92906415', '92906416', '92906420',
'92906426', '92906429', '92906435', '92906436', '92906437', '92906438',
'92906440', '92906441', '92906442', '92906444', '92906448', '92906450',
'92906451', '92906452', '92906454', '92906455', '92906457', '92906458',
'92906459', '92906460', '92906461', '92906462', '92906464', '92906466',
'92906468', '92906470', '92906471', '92906473', '92906474', '92906476',
'92906478', '92906479', '92906481', '92906483', '92906485', '92906487',
'92906488', '92906489', '92906492', '92906493', '92906496', '92906499',
'92906500', '92906501', '92906502', '92906505', '92906508', '92906510',
'92906511', '92906513', '92906516', '92906520', '92906525', '92906526',
'92906527', '92906529', '92906532', '92906533', '92906534', '92906539',
'92906541', '92906544', '92906550', '92906551', '92906554', '92906556',
'92906558', '92906560', '92906561', '92906563', '92906567', '92906568',
'92906572', '92906575', '92906578', '92906580', '92906583', '92906586',
'92906587', '92906588', '92906589', '92906593', '92906595', '92906597',
'92906598', '92906599', '92906600', '92906602', '92906603', '92906606',
'92906609', '92906612', '92906613', '92906614', '92906615', '92906619',
'92906620', '92906621', '92906622', '92906624', '92906626', '92906632',
'92906633', '92906634', '92906635', '92906636', '92906638', '92906639',
'92906641', '92906643', '92906644', '92906646', '92906648', '92906651',
'92906653', '92906655', '92906657', '92906658', '92906660', '92906661',
'92906662', '92906663', '92906665', '92906666', '92906671', '92906672',
'92906677', '92906680', '92906681', '92906683', '92906685', '92906686',
'92906691', '92906693', '92906695', '92906696', '92906698', '92906699',
'92906700', '92906701', '92906706', '92906707', '92906710', '92906711',
'92906713', '92906714', '92906715', '92906718', '92906719', '92906720',
'92906722', '92906723', '92906724', '92906725', '92906726', '92906727',
'92906728', '92906730', '92906731', '92906734', '92906739', '92906741',
'92906742', '92906743', '92906744', '92906745', '92906748', '92906750',
'92906752', '92906753', '92906754', '92906756', '92906757', '92906758',
'92906759', '92906760', '92906762', '92906763', '92906766', '92906767',
'92906768', '92906770', '92906772', '92906775', '92906777', '92906778',
'92906779', '92906784', '92906785', '92906787', '92906789', '92906792',
'92906793', '92906795', '92906799', '92906800', '92906802', '92906803',
'92906805', '92906807', '92906811', '92906813', '92906818', '92906819'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

openff-dangerbot · 2021-12-06T12:50:07Z

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Theory Benchmarking Single Point Energies v1.0
Dataset Type	DataSet
UTC Datetime	2021-12-06 12:50 UTC

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

`ResultRecord` current status

specification	COMPLETE	INCOMPLETE	ERROR
mp2/heavy-aug-cc-pv(t+d)z	1416	0	0
gfn1xtb	1416	0	0
gfn2xtb	1416	0	0
gfnff	744	0	672
ani2x	1344	72	0

`ResultRecord` Error Tracebacks:

Tracebacks (click to expand)

-------------------------------------
count : 672

Single point calculation failed:
-2- gfnff_calculator_singlepoint: Force-field method terminated
-1- gfnff_eg: EEQ charge constrain error

ids :
{'92905404', '92905407', '92905409', '92905413', '92905415', '92905418',
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'92905764', '92905767', '92905771', '92905772', '92905774', '92905776',
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'92905789', '92905790', '92905792', '92905793', '92905795', '92905797',
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'92905823', '92905824', '92905828', '92905829', '92905832', '92905834',
'92905836', '92905838', '92905839', '92905840', '92905847', '92905848',
'92905853', '92905856', '92905857', '92905862', '92905864', '92905870',
'92905871', '92905876', '92905884', '92905887', '92905892', '92905894',
'92905895', '92905896', '92905897', '92905898', '92905900', '92905902',
'92905903', '92905904', '92905905', '92905906', '92905910', '92905911',
'92905916', '92905918', '92905920', '92905921', '92905922', '92905923',
'92905925', '92905933', '92905934', '92905935', '92905937', '92905938',
'92905939', '92905941', '92905942', '92905948', '92905950', '92905951',
'92905955', '92905956', '92905958', '92905962', '92905963', '92905964',
'92905967', '92905970', '92905971', '92905975', '92905976', '92905977',
'92905981', '92905982', '92905983', '92905984', '92905988', '92905989',
'92905991', '92905992', '92905993', '92905996', '92905999', '92906000',
'92906004', '92906007', '92906011', '92906013', '92906016', '92906017',
'92906018', '92906019', '92906020', '92906021', '92906029', '92906036',
'92906037', '92906038', '92906039', '92906045', '92906046', '92906047',
'92906048', '92906049', '92906050', '92906051', '92906053', '92906056',
'92906060', '92906061', '92906062', '92906067', '92906068', '92906073',
'92906078', '92906079', '92906085', '92906088', '92906090', '92906091',
'92906092', '92906095', '92906097', '92906098', '92906099', '92906100',
'92906101', '92906105', '92906106', '92906107', '92906108', '92906113',
'92906115', '92906116', '92906117', '92906119', '92906122', '92906125',
'92906130', '92906132', '92906134', '92906135', '92906137', '92906140',
'92906141', '92906142', '92906143', '92906148', '92906150', '92906151',
'92906153', '92906157', '92906158', '92906159', '92906160', '92906161',
'92906163', '92906164', '92906165', '92906168', '92906169', '92906170',
'92906179', '92906180', '92906186', '92906187', '92906190', '92906192',
'92906194', '92906195', '92906196', '92906197', '92906198', '92906199',
'92906201', '92906202', '92906203', '92906204', '92906206', '92906207',
'92906209', '92906210', '92906212', '92906213', '92906216', '92906219',
'92906220', '92906221', '92906224', '92906225', '92906226', '92906228',
'92906229', '92906233', '92906234', '92906236', '92906238', '92906244',
'92906246', '92906248', '92906249', '92906255', '92906257', '92906258',
'92906260', '92906261', '92906262', '92906264', '92906266', '92906267',
'92906268', '92906269', '92906270', '92906271', '92906274', '92906276',
'92906278', '92906282', '92906289', '92906290', '92906292', '92906293',
'92906299', '92906300', '92906301', '92906303', '92906304', '92906306',
'92906307', '92906310', '92906311', '92906312', '92906314', '92906318',
'92906320', '92906322', '92906323', '92906325', '92906327', '92906328',
'92906333', '92906335', '92906337', '92906339', '92906341', '92906343',
'92906344', '92906345', '92906348', '92906353', '92906354', '92906356',
'92906359', '92906361', '92906362', '92906369', '92906371', '92906372',
'92906373', '92906374', '92906378', '92906379', '92906384', '92906386',
'92906389', '92906398', '92906400', '92906402', '92906406', '92906407',
'92906408', '92906409', '92906411', '92906415', '92906416', '92906420',
'92906426', '92906429', '92906435', '92906436', '92906437', '92906438',
'92906440', '92906441', '92906442', '92906444', '92906448', '92906450',
'92906451', '92906452', '92906454', '92906455', '92906457', '92906458',
'92906459', '92906460', '92906461', '92906462', '92906464', '92906466',
'92906468', '92906470', '92906471', '92906473', '92906474', '92906476',
'92906478', '92906479', '92906481', '92906483', '92906485', '92906487',
'92906488', '92906489', '92906492', '92906493', '92906496', '92906499',
'92906500', '92906501', '92906502', '92906505', '92906508', '92906510',
'92906511', '92906513', '92906516', '92906520', '92906525', '92906526',
'92906527', '92906529', '92906532', '92906533', '92906534', '92906539',
'92906541', '92906544', '92906550', '92906551', '92906554', '92906556',
'92906558', '92906560', '92906561', '92906563', '92906567', '92906568',
'92906572', '92906575', '92906578', '92906580', '92906583', '92906586',
'92906587', '92906588', '92906589', '92906593', '92906595', '92906597',
'92906598', '92906599', '92906600', '92906602', '92906603', '92906606',
'92906609', '92906612', '92906613', '92906614', '92906615', '92906619',
'92906620', '92906621', '92906622', '92906624', '92906626', '92906632',
'92906633', '92906634', '92906635', '92906636', '92906638', '92906639',
'92906641', '92906643', '92906644', '92906646', '92906648', '92906651',
'92906653', '92906655', '92906657', '92906658', '92906660', '92906661',
'92906662', '92906663', '92906665', '92906666', '92906671', '92906672',
'92906677', '92906680', '92906681', '92906683', '92906685', '92906686',
'92906691', '92906693', '92906695', '92906696', '92906698', '92906699',
'92906700', '92906701', '92906706', '92906707', '92906710', '92906711',
'92906713', '92906714', '92906715', '92906718', '92906719', '92906720',
'92906722', '92906723', '92906724', '92906725', '92906726', '92906727',
'92906728', '92906730', '92906731', '92906734', '92906739', '92906741',
'92906742', '92906743', '92906744', '92906745', '92906748', '92906750',
'92906752', '92906753', '92906754', '92906756', '92906757', '92906758',
'92906759', '92906760', '92906762', '92906763', '92906766', '92906767',
'92906768', '92906770', '92906772', '92906775', '92906777', '92906778',
'92906779', '92906784', '92906785', '92906787', '92906789', '92906792',
'92906793', '92906795', '92906799', '92906800', '92906802', '92906803',
'92906805', '92906807', '92906811', '92906813', '92906818', '92906819'}
-------------------------------------

QCSubmit version information(click to expand)

	version
openff.qcsubmit	0.2.4
openff.toolkit	0.10.1
basis_set_exchange	v0.9
qcelemental	v0.24.0
rdkit	2021.09.2

pavankum · 2021-12-06T17:21:42Z

@dotsdl @jthorton the remaining errors with ANI are acceptable (lack of element coverage), and with gfnff there seems to be some issue which we might have to take up with the devs. This can be archived as complete for now.

pavankum · 2021-12-06T17:28:21Z

@jthorton EEQ charge constrain error with gfnff occurs with qcengine via xtb-python, and not if I use xtb directly on it. The latest release of xtb was in June this year, but xtb-python was back in November 2020. So this issue might need a new xtb-python release from their end. I will post a reproducing example later.

jthorton · 2021-12-06T17:33:16Z

@pavankum thanks for looking into this can you check if the molecules which fail are neutral I think we are hitting this issue if they are.

pavankum · 2021-12-06T21:04:39Z

@jthorton one of the molecules I checked has a charge of -1

pavankum · 2021-12-07T02:36:18Z

@jthorton I raised a question here with reproducing example, https://github.com/grimme-lab/xtb-python/issues/63

dotsdl · 2021-12-08T00:10:31Z

Thank you @jthorton for your XTB workers! I believe these are what got us past the persistent failures here.

Add ANI-2x, GFN2-XTB, heavy-aug-cc-pV(T+d)Z compute specs

Add ANI-2x, GFN2-XTB, heavy-aug-cc-pV(T+d)Z compute specs

d35108e

pavankum requested a review from jthorton October 21, 2021 18:30

update to add gfn1xtb, gfnff

33b75c2

jthorton approved these changes Oct 22, 2021

View reviewed changes

pavankum merged commit f37eee5 into master Oct 22, 2021

jthorton added the tracking label Oct 22, 2021

pavankum mentioned this pull request Oct 22, 2021

modified basis set name #238

Merged

3 tasks

dotsdl added the compute-openff-xtb label Dec 3, 2021

dotsdl removed the tracking label Dec 7, 2021

dotsdl pushed a commit that referenced this pull request Feb 23, 2022

Merge pull request #237 from openforcefield/single-points-add-compute

f8c7feb

Add ANI-2x, GFN2-XTB, heavy-aug-cc-pV(T+d)Z compute specs

dotsdl deleted the single-points-add-compute branch February 23, 2022 17:37

Theory benchmark - ANI-2x, GFN2-XTB, heavy-aug-cc-pV(T+d)Z compute specs #237

Theory benchmark - ANI-2x, GFN2-XTB, heavy-aug-cc-pV(T+d)Z compute specs #237

Conversation

pavankum commented Oct 21, 2021 • edited Loading

Compute Expansion Checklist

jthorton commented Oct 22, 2021

pavankum commented Oct 22, 2021

pavankum commented Oct 22, 2021

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openff-dangerbot commented Oct 22, 2021

Lifecycle - Backlog

pavankum commented Oct 22, 2021

openff-dangerbot commented Oct 22, 2021

Lifecycle - QCSubmit Submission Report : FAILED

pavankum commented Oct 22, 2021

pavankum commented Oct 22, 2021

openff-dangerbot commented Oct 23, 2021

Lifecycle - QCSubmit Submission Report : FAILED

openff-dangerbot commented Oct 24, 2021

Lifecycle - QCSubmit Submission Report : FAILED

openff-dangerbot commented Oct 24, 2021

Lifecycle - QCSubmit Submission Report : SUCCESS

openff-dangerbot commented Oct 25, 2021

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 26, 2021

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 27, 2021

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openff-dangerbot commented Oct 28, 2021

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 29, 2021

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 30, 2021

Lifecycle - Error Cycling Report

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openff-dangerbot commented Oct 31, 2021

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openff-dangerbot commented Nov 1, 2021

Lifecycle - Error Cycling Report

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openff-dangerbot commented Nov 23, 2021

Lifecycle - Error Cycling Report

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openff-dangerbot commented Nov 24, 2021

Lifecycle - Error Cycling Report

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openff-dangerbot commented Nov 24, 2021

Lifecycle - Error Cycling Report

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openff-dangerbot commented Nov 24, 2021

Lifecycle - Error Cycling Report

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openff-dangerbot commented Nov 24, 2021

Lifecycle - Error Cycling Report

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pavankum commented Nov 24, 2021 • edited Loading

openff-dangerbot commented Nov 25, 2021

Lifecycle - Error Cycling Report

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pavankum commented Oct 21, 2021 •

edited

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pavankum commented Nov 24, 2021 •

edited

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