Add LIPID MAPS fragment optimization dataset

ntBre commented 1 month ago

New Submission Checklist

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

openff-dangerbot commented 1 month ago

QCSubmit Validation Report

	submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/dataset.json.bz2
Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	OptimizationDataset
Elements	I ,Br ,O ,H ,P ,C ,N ,Cl ,F ,S
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	:fire:
Valid SCF Properties	:fire:
Full Basis Coverage	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

QCSubmit Validation Report

	submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/dataset.json.bz2
Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	OptimizationDataset
Elements	I ,Br ,O ,H ,P ,C ,N ,Cl ,F ,S
Valid Cmiles	:fire:
Connected Dihedrals	:fire:
No Linear Torsions	:fire:
No Molecular Complexes	:fire:
Valid Constraints	:fire:
Complete Metatdata	:fire:

QC Specification Report

	submissions/2024-10-08-OpenFF-Lipid-Optimization-Training-Supplement-v1.0/dataset.json.bz2/default
Specification Name	default
Method	B3LYP-D3BJ
Basis	DZVP
Wavefunction Protocol	none
Implicit Solvent
Keywords	{}
Validated	:fire:
Valid SCF Properties	:fire:
Full Basis Coverage	:fire:

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.5 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - QCSubmit Submission Report : SUCCESS


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-15 02:01 UTC

Response from public QCArchive:

None

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-15 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	228	1	29541	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-16 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	228	0	29542	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-17 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	228	0	29542	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-18 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	228	0	29542	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-19 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	228	0	29542	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-19 23:48 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	228	0	29542	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-20 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	228	0	29542	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-21 12:11 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	228	0	29542	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-22 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	2103	81	27585	1	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {138539344} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-23 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	2842	147	26768	13	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 13 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {138539345, 138539349, 138543409, 138543413, 138543415, 138543462, 138543468, 138543469, 138543827, 138543830, 138543973, 138545255, 138545261} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-23 17:38 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	2950	84	26728	8	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 691, in optimizeGeometry self.calcEnergyForce() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 282, in calcEnergyForce spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0)) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1473, in calc return self.calc_new(coords, dirname) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/engine.py", line 1464, in calc_new raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"]) geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Random Error: Unknown error, error message is not found, possible segmentation fault! ids : {138543250, 138543837, 138543966, 138545263, 138545278, 138545322, 138545383, 138545389} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-23 18:06 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	2950	36	26784	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-24 06:49 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	2979	57	26734	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-24 12:06 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	3007	57	26706	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-25 03:22 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	3193	60	26515	2	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138543832, 138545286} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-25 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	3271	57	26442	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-25 16:38 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	3318	57	26392	3	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138543832, 138545286, 138543975} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

j-wags commented 1 month ago

We just got in trouble twice with the NRP admins for mis-resourced deployments so I'm scaling compute for this dataset up slowly. Expect throughput to increase 10-50x in the next few days if we don't hit any speedbumps.

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-26 12:06 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	3914	153	25699	4	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138543832, 138547480, 138548748} ------------------------------------- ------------------------------------- count : 1 RuntimeError Subprocess failed with error code -15 stdout: stderr: ids : {138548799} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-27 03:40 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	4255	153	25359	3	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138548744, 138545286, 138543975} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-27 12:04 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	4398	150	25216	6	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138547480, 138549441, 138550792, 138548748, 138543832, 138549438} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-27 15:51 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	4464	147	25158	1	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138549433} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 4 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-28 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	5900	693	23168	9	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 9 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138543832, 138543975, 138545286, 138547480, 138549239, 138549432, 138549439, 138549441, 138550782} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 4 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-28 19:00 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6188	798	22781	3	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138543832, 138549434, 138549438} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 4 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-29 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6511	629	22626	4	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138543832, 138547480, 138550782} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 694, in optimizeGeometry self.step() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 397, in step raise RuntimeError("Gradient contains nan - check output and temp-files for possible errors") RuntimeError: Gradient contains nan - check output and temp-files for possible errors ids : {138560218} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-29 21:57 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6683	332	22747	8	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138543975, 138547480, 138548752, 138549432, 138549439, 138550792, 138550797, 138550948} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-29 22:50 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6683	57	23030	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-30 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6687	60	23022	1	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138549438} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-30 21:03 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6701	609	22457	3	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138543832, 138550948, 138549439} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-31 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6739	57	22970	4	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 4 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138547480, 138549441, 138550797, 138549432} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-31 19:30 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6741	6	23022	1	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138549433} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-10-31 22:38 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6741	57	22972	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-01 12:06 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6743	57	22968	2	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138549432, 138550792} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-02 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6769	144	22849	8	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138543832, 138547480, 138549433, 138549438, 138549439, 138549441, 138550797, 138550951} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-03 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6815	141	22809	5	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 5 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138558058, 138553746, 138543832, 138553949, 138550782} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-04 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6847	141	22774	8	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 8 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138545286, 138550792, 138550797, 138550950, 138550951, 138553860, 138556031, 138556142} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 3 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-05 12:06 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6885	120	22759	6	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138552257, 138554414, 138553968, 138553746, 138549438, 138550782} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-06 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6910	129	22729	2	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 2 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138557544, 138549441} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-07 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6932	135	22695	8	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 7 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138553860, 138550950, 138550951, 138545286, 138561006, 138549433, 138549439} ------------------------------------- ------------------------------------- count : 1 RuntimeError Subprocess failed with error code -15 stdout: stderr: ids : {138560045} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-07 22:41 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6936	6	22828	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-08 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6936	6	22828	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-08 20:55 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6936	117	22717	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-08 21:07 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6936	117	22717	0	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-09 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6939	117	22711	3	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 3 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138549433, 138549441, 138549438} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-10 12:05 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6952	117	22695	6	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 6 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138550950, 138550797, 138553968, 138543832, 138550782, 138549439} ------------------------------------- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openff-dangerbot commented 2 weeks ago

Lifecycle - Error Cycling Report


Dataset Name	OpenFF Lipid Optimization Training Supplement v1.0
Dataset Type	optimization
UTC Datetime	2024-11-11 12:06 UTC

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

`OptimizationRecord` current status

specification	COMPLETE	RUNNING	WAITING	ERROR	CANCELLED	INVALID	DELETED
default	6965	117	22682	6	0	0	0

`OptimizationRecord` Error Tracebacks:

Tracebacks (click to expand)

``` ------------------------------------- count : 5 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/run_json.py", line 258, in geometric_run_json geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 778, in Optimize return optimizer.optimizeGeometry() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/optimize.py", line 704, in optimizeGeometry raise GeomOptNotConvergedError("Optimizer.optimizeGeometry() failed to converge.") geometric.errors.GeomOptNotConvergedError: Optimizer.optimizeGeometry() failed to converge. ids : {138545286, 138554439, 138554409, 138549433, 138556031} ------------------------------------- ------------------------------------- count : 1 unknown geomeTRIC run_json error: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/step.py", line 470, in get_delta_prime_trm Hi = invert_svd(HT) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/geometric/nifty.py", line 541, in invert_svd u,s,vh = np.linalg.svd(X, full_matrices=0) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 1681, in svd u, s, vh = gufunc(a, signature=signature, extobj=extobj) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/numpy/linalg/linalg.py", line 121, in _raise_linalgerror_svd_nonconvergence raise LinAlgError("SVD did not converge") numpy.linalg.LinAlgError: SVD did not converge Dur --- Too many errors; truncated here --- ```

QCSubmit version information(click to expand)

| | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.09.1 |

openforcefield / qca-dataset-submission