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openforcefield / qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.
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OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0 #383

Closed ntBre closed 2 months ago

ntBre commented 2 months ago

This is the benchmarking counterpart to #378. It uses essentially the same input script except for a new SMILES file and using the long description from the README in the dataset itself.

New Submission Checklist

openff-dangerbot commented 2 months ago

QCSubmit Validation Report

submissions/2024-09-13-OpenFF-Sulfur-Optimization-Benchmarking-Coverage-Supplement-v1.0/dataset.json.bz2
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type OptimizationDataset
Elements S ,P ,Cl ,C ,N ,O ,H ,Br ,F
Valid Cmiles :fire:
Connected Dihedrals :fire:
No Linear Torsions :fire:
No Molecular Complexes :fire:
Valid Constraints :fire:
Complete Metatdata :fire:

QC Specification Report

submissions/2024-09-13-OpenFF-Sulfur-Optimization-Benchmarking-Coverage-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 | 0.16.4 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 2 months ago

Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type optimization
UTC Datetime 2024-09-23 19:38 UTC

Response from public QCArchive:

None
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 2 months ago

Current status - Error Cycling

Consider manually moving this.

openff-dangerbot commented 2 months ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type optimization
UTC Datetime 2024-09-23 19:45 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 48 0 271 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 | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type optimization
UTC Datetime 2024-09-24 04:16 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 140 9 56 114 0 0 0

OptimizationRecord Error Tracebacks:

Tracebacks (click to expand) ``` ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpzhg3rgp9' ids : {138432104} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpz_t03k9n' ids : {138432109} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpyp8agxfj' ids : {138432073} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpyigy1hff' ids : {138432121} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpy11qvg98' ids : {138432213} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpxlwqfyag' ids : {138432078} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpxf6hjtcs' ids : {138432129} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpx7flkn7o' ids : {138432150} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpwt6016j8' ids : {138432209} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpwme9g8e2' ids : {138432119} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpwd6j_czy' ids : {138432189} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpw1w2ucl8' ids : {138432196} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpvfqjvzcj' ids : {138432110} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpvauj1z46' ids : {138432214} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpv_gbjwh0' ids : {138432103} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpv846je49' ids : {138432114} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpv1vmi9_b' ids : {138432174} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpubxmbb_7' ids : {138432113} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpuaz66skc' ids : {138432148} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpu_fta8fn' ids : {138432142} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmptylkr06j' ids : {138432111} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmptmt_qooo' ids : {138432102} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmptmr1yi6e' ids : {138432180} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpt8q_ejc7' ids : {138432175} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpt3nvy79v' ids : {138432138} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpsy6a1diw' ids : {138432200} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpsxj44epf' ids : {138432074} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpsvjbi8s2' ids : {138432112} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app with tempfile.NamedTemporaryFile("w") as f: File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 559, in NamedTemporaryFile file = _io.open(dir, mode, buffering=buffering, File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 556, in opener fd, name = _mkstemp_inner(dir, prefix, suffix, flags, output_type) File "/opt/conda/envs/qcfractal/lib/python3.10/tempfile.py", line 256, in _mkstemp_inner fd = _os.open(file, flags, 0o600) OSError: [Errno 28] No space left on device: '/tmp/tmpsi542qre' ids : {138432165} ------------------------------------- ------------------------------------- count : 1 OSError Error getting task result: Traceback (most recent call last): File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/compute_manager.py", line 366, in _acquire_complete_tasks ret[executor_label][task_id] = task.result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 451, in result return self.__get_result() File "/opt/conda/envs/qcfractal/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result raise self._exception File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 301, in handle_exec_update res = self._unwrap_remote_exception_wrapper(future) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/dataflow/dflow.py", line 573, in _unwrap_remote_exception_wrapper result.reraise() File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 122, in reraise reraise(t, v, v.__traceback__) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/six.py", line 719, in reraise raise value File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/parsl/app/errors.py", line 145, in wrapper return func(*args, **kwargs) File "/opt/conda/envs/qcfractal/lib/python3.10/site-packages/qcfractalcompute/apps/qcengine.py", line 41, in qcengine_conda_app --- Too many errors; truncated here --- ```
QCSubmit version information(click to expand) | | version | |:-------------------|:----------| | openff.qcsubmit | 0.53.0 | | openff.toolkit | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type optimization
UTC Datetime 2024-09-24 12:03 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 222 19 78 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 | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type optimization
UTC Datetime 2024-09-24 21:45 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 253 6 60 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 | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type optimization
UTC Datetime 2024-09-25 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 260 0 59 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 | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type optimization
UTC Datetime 2024-09-26 12:03 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 317 2 0 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 | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Current status - Archived/Complete

Consider manually moving this.

openff-dangerbot commented 1 month ago

Lifecycle - Archived/Complete
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type optimization
UTC Datetime 2024-09-26 20:07 UTC

Dataset Complete!

openff-dangerbot commented 1 month ago

Lifecycle - Error Cycling Report
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type optimization
UTC Datetime 2024-09-26 23:54 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 319 0 0 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 | 0.16.3 | | basis_set_exchange | 0.10 | | qcelemental | 0.28.0 | | rdkit | 2024.03.5 |
openff-dangerbot commented 1 month ago

Current status - Archived/Complete

Consider manually moving this.

openff-dangerbot commented 1 month ago

Lifecycle - Archived/Complete
Dataset Name OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
Dataset Type optimization
UTC Datetime 2024-09-26 23:54 UTC

Dataset Complete!