Author Topic: MemoryError  (Read 169 times)

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Offline Wisam1222

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MemoryError
« on: January 8, 2021, 17:54 »
Hi
I am a new user to Quantum ATK, I have a problem when doing some phonon calculations:


Master    : Handling exception in delegator process.
  Traceback (most recent call last):
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\DynamicTaskScheduler.py", line 411, in __runInParallelModeAsDelegator
    File "zipdir\NL\ComputerScienceUtilities\Workflow\Workflow.py", line 1217, in schedulerCode
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\DynamicTaskScheduler.py", line 1146, in waitAnyIdleWorker
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\DynamicTaskScheduler.py", line 780, in waitAnyTaskFinished
    File "zipdir\NL\ComputerScienceUtilities\ParallelTools\DynamicTaskScheduler.py", line 1051, in __processTask
  TaskExecutionError: An exception was raised while executing task "0c719980517f11eb8f91d89d67f4572f".
    Traceback (most recent call last):
      File "zipdir\NL\ComputerScienceUtilities\ParallelTools\DynamicTaskScheduler.py", line 1275, in __startParallelExecutionOnWorkerProcesses
      File "zipdir\NL\ComputerScienceUtilities\Workflow\Workflow.py", line 963, in _runTask
      File "zipdir\NL\ComputerScienceUtilities\Workflow\Workflow.py", line 589, in run
      File "zipdir\NL\Study\DynamicalMatrixTasks.py", line 110, in _execute
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 45, in forcesFunction
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 71, in _checkAndUpdate
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\Analysis\FastEnergyForcesStress.py", line 99, in _update
      File "zipdir\NL\CommonConcepts\Configurations\AtomicConfiguration.py", line 1766, in update
      File "zipdir\NL\Calculators\Interfaces\BulkCalculatorInterface.py", line 150, in _update
      File "zipdir\NL\Calculators\Interfaces\BulkCalculatorInterface.py", line 203, in _performUpdate
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\LCAOCalculator.py", line 1489, in scfLoop
      File "zipdir\NL\Calculators\DensityFunctionalTheory\LCAOCalculator\SCFLoop.py", line 330, in scfLoopHamiltonian
      File "zipdir\NL\ComputerScienceUtilities\Flowchart.py", line 671, in execute
      File "zipdir\NL\ComputerScienceUtilities\Flowchart.py", line 663, in executeBlock
      File "zipdir\NL\Calculators\Blocks\DensityMatrix.py", line 93, in execute
      File "zipdir\NL\ComputerScienceUtilities\Timer.py", line 68, in __call__
      File "zipdir\NL\Calculators\Blocks\DensityMatrix.py", line 92, in <lambda>
      File "zipdir\NLEngine.py", line 1575, in solve
    MemoryError: Unable to allocate the required storage. This is probably caused by insufficient available memory.


Note that the RAM is 48 GB
Please guide me to solve this problem.

Offline Petr Khomyakov

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Re: MemoryError
« Reply #1 on: January 12, 2021, 15:16 »
What is the QuantumATK version you are using? It would be helpful to see your script and log file, and know how you run this job, 48 Gb is it for a node or core (MPI process)?