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openforcefield / qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.
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OpenFF Fragmenter Validation 1.0 #105

Open dotsdl opened 4 years ago

dotsdl commented 4 years ago

Dataset tracking and management for:

OpenFF Fragmenter Validation 1.0

Status updates and discussion on this dataset will take place here.

dotsdl commented 4 years ago

3 INCOMPLETE Optimization states observed running on Lilac.

4 ERROR Optimization states observed:

There are 1 instances of
-------------------------------------
geomeTRIC run_json error:
Traceback (most recent call last):
  File "/opt/conda/envs/qcfractal/lib/python3.6/site-packages/geometric/run_json.py", line 225, in geometric_run_json
    geometric.optimize.Optimize(coords, M, IC, engine, None, params)
  File "/opt/conda/envs/qcfractal/lib/python3.6/site-packages/geometric/optimize.py", line 1331, in Optimize
    return optimizer.optimizeGeometry()
  File "/opt/conda/envs/qcfractal/lib/python3.6/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
    self.calcEnergyForce()
  File "/opt/conda/envs/qcfractal/lib/python3.6/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
    spcalc = self.engine.calc(self.X, self.dirname)
  File "/opt/conda/envs/qcfractal/lib/python3.6/site-packages/geometric/engine.py", line 873, in calc
    return self.calc_new(coords, dirname)
  File "/opt/conda/envs/qcfractal/lib/python3.6/site-packages/geometric/engine.py", line 865, in calc_new
    raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
  File "/opt/conda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/json_wrapper.py", line 217, in run_json
    json_data = run_json_qcschema(copy.deepcopy(json_data), clean)
  File "/opt/conda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/json_wrapper.py", line 312, in run_json_qcschema
    val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
  File "/opt/conda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/driver.py", line 691, in gradient
    wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
  File "/opt/conda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 2064, in run_scf_gradient
    ref_wfn = run_scf(name, **kwargs)
  File "/opt/conda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 2002, in run_scf
    scf_wfn = scf_helper(name, post_scf=False, **kwargs)
  File "/opt/conda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 1363, in scf_helper
    e_scf = scf_wfn.compute_energy()
  File "/opt/conda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 94, in scf_compute_energy
    raise e
  File "/opt/conda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 87, in scf_compute_energy
    self.iterations()
  File "/opt/conda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 447, in scf_iterate
    raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.

-------------------------------------

There are 2 instances of
-------------------------------------
geomeTRIC run_json error:
Traceback (most recent call last):
  File "/home/chodera/miniconda/envs/qcfractal/lib/python3.6/site-packages/geometric/run_json.py", line 225, in geometric_run_json
    geometric.optimize.Optimize(coords, M, IC, engine, None, params)
  File "/home/chodera/miniconda/envs/qcfractal/lib/python3.6/site-packages/geometric/optimize.py", line 1331, in Optimize
    return optimizer.optimizeGeometry()
  File "/home/chodera/miniconda/envs/qcfractal/lib/python3.6/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
    self.calcEnergyForce()
  File "/home/chodera/miniconda/envs/qcfractal/lib/python3.6/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
    spcalc = self.engine.calc(self.X, self.dirname)
  File "/home/chodera/miniconda/envs/qcfractal/lib/python3.6/site-packages/geometric/engine.py", line 873, in calc
    return self.calc_new(coords, dirname)
  File "/home/chodera/miniconda/envs/qcfractal/lib/python3.6/site-packages/geometric/engine.py", line 865, in calc_new
    raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
  File "/home/chodera/miniconda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/json_wrapper.py", line 217, in run_json
    json_data = run_json_qcschema(copy.deepcopy(json_data), clean)
  File "/home/chodera/miniconda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/json_wrapper.py", line 312, in run_json_qcschema
    val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
  File "/home/chodera/miniconda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/driver.py", line 691, in gradient
    wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
  File "/home/chodera/miniconda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 2064, in run_scf_gradient
    ref_wfn = run_scf(name, **kwargs)
  File "/home/chodera/miniconda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 2002, in run_scf
    scf_wfn = scf_helper(name, post_scf=False, **kwargs)
  File "/home/chodera/miniconda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 1363, in scf_helper
    e_scf = scf_wfn.compute_energy()
  File "/home/chodera/miniconda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 94, in scf_compute_energy
    raise e
  File "/home/chodera/miniconda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 87, in scf_compute_energy
    self.iterations()
  File "/home/chodera/miniconda/envs/qcfractal/lib//python3.6/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 447, in scf_iterate
    raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.

-------------------------------------

There are 1 instances of
-------------------------------------
geomeTRIC run_json error:
Traceback (most recent call last):
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib/python3.7/site-packages/geometric/run_json.py", line 225, in geometric_run_json
    geometric.optimize.Optimize(coords, M, IC, engine, None, params)
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib/python3.7/site-packages/geometric/optimize.py", line 1331, in Optimize
    return optimizer.optimizeGeometry()
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib/python3.7/site-packages/geometric/optimize.py", line 1298, in optimizeGeometry
    self.calcEnergyForce()
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib/python3.7/site-packages/geometric/optimize.py", line 1002, in calcEnergyForce
    spcalc = self.engine.calc(self.X, self.dirname)
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib/python3.7/site-packages/geometric/engine.py", line 873, in calc
    return self.calc_new(coords, dirname)
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib/python3.7/site-packages/geometric/engine.py", line 865, in calc_new
    raise QCEngineAPIEngineError("QCEngineAPI computation did not execute correctly. Message: " + ret["error"]["error_message"])
geometric.errors.QCEngineAPIEngineError: QCEngineAPI computation did not execute correctly. Message: QCEngine Unknown Error: Traceback (most recent call last):
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib//python3.7/site-packages/psi4/driver/json_wrapper.py", line 217, in run_json
    json_data = run_json_qcschema(copy.deepcopy(json_data), clean)
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib//python3.7/site-packages/psi4/driver/json_wrapper.py", line 312, in run_json_qcschema
    val, wfn = methods_dict_[json_data["driver"]](method, **kwargs)
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib//python3.7/site-packages/psi4/driver/driver.py", line 691, in gradient
    wfn = procedures['gradient'][lowername](lowername, molecule=molecule, **kwargs)
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2064, in run_scf_gradient
    ref_wfn = run_scf(name, **kwargs)
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2002, in run_scf
    scf_wfn = scf_helper(name, post_scf=False, **kwargs)
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1363, in scf_helper
    e_scf = scf_wfn.compute_energy()
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 94, in scf_compute_energy
    raise e
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 87, in scf_compute_energy
    self.iterations()
  File "/data/homezvol0/tgokey/.local/miniconda3/envs/qcf/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 447, in scf_iterate
    raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm)
psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 200 iterations.

-------------------------------------

ERROR states restarted:

OptimizationRecord(id='19819414', status='ERROR')
OptimizationRecord(id='20549279', status='ERROR')
OptimizationRecord(id='20820900', status='ERROR')
OptimizationRecord(id='20820902', status='ERROR')

ERROR TorsionDrive states restarted:

TorsionDriveRecord(id='19712170', status='ERROR')
TorsionDriveRecord(id='20548997', status='ERROR')
TorsionDriveRecord(id='20548998', status='ERROR')
dotsdl commented 4 years ago

7 INCOMPLETE Optimizations running on Lilac, PRP, UCI

0 ERROR Optimizations

0 ERROR TorsionDrives