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« on: December 28, 2023, 11:08 »
Dear ATK experts,
I have been using QuantumATK-T-2022.03 for the calculation of the Phonon band structure. I used 10 nodes.
The calculation of the dynamical matrix was done properly, then I got the following error:
-------------------------------------------------------------------------------------------------------------------------------------------
+------------------------------------------------------------------------------+
| Executing task 24 / 25: |
| Force calculation |
| Atom index: 0 |
| Displacement direction: +x |
| Log to: forces_displacement_0_plus_x.log |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Executing task 25 / 25: |
| Generate dynamical matrix from displaced forces |
| Log to: stdout |
+------------------------------------------------------------------------------+
Master : Handling exception in delegator process.
Traceback (most recent call last):
File "zipdir/NL/ComputerScienceUtilities/ParallelTools/DynamicTaskScheduler.py", line 427, in __runInParallelModeAsDelegator
File "zipdir/NL/ComputerScienceUtilities/Workflow/Workflow.py", line 1323, in schedulerCode
File "zipdir/NL/ComputerScienceUtilities/ParallelTools/DynamicTaskScheduler.py", line 704, in waitAllTasksFinished
File "zipdir/NL/ComputerScienceUtilities/ParallelTools/DynamicTaskScheduler.py", line 1075, in __processTask
NL.ComputerScienceUtilities.ParallelTools.DynamicTaskScheduler.TaskExecutionError: An exception was raised while executing task "e64ae6a4a4e511ee92db080038b56985".
Traceback (most recent call last):
File "zipdir/NL/ComputerScienceUtilities/ParallelTools/DynamicTaskScheduler.py", line 1309, in __startParallelExecutionOnWorkerProcesses
File "zipdir/NL/ComputerScienceUtilities/Workflow/Workflow.py", line 1081, in _runTask
File "zipdir/NL/ComputerScienceUtilities/Workflow/Workflow.py", line 619, in run
File "zipdir/NL/Study/DynamicalMatrixTasks.py", line 940, in _execute
File "zipdir/NL/Study/DynamicalMatrixTasks.py", line 1031, in _applySymmetries
File "zipdir/NL/Study/DynamicalMatrixTasks.py", line 1072, in getBlock
File "zipdir/NLEngine.py", line 21582, in get
RuntimeError:
** Back Engine Exception : Column index out of bounds
** Location of Exception : sparsematrix.h:140
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Do you have any thoughts on what might be causing the error?
Thanks,
Best regards,
Dongzhe Li (CNRS, France)