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NOTE: I've just stepped into this field of modelling and am very new to using tools like Quantum Espresso. So, please correct if I'm wrong

I have configured QE to run on GPU and received a success acknowledgment after the configuration. But, after trying to run an example file in the QE directory, I'm encountering the following error. Please help me identify the error and debug accordingly. Also, please let me know if there are any discrepancies in my compilation and build process.

Command I ran:

mpirun -np 1 run_example

The error is: enter image description here

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    $\begingroup$ Is "run_example" a Quantum Espresso calculation, or a basic MPI example, or something else? If it's a Quantum Espresso calculation, posting the actual calculation and your input files would help. $\endgroup$ Commented Jan 7 at 15:34

1 Answer 1

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There can be many possible reasons for that so:

  • Read the CRASH file to exactly determine the error whether it's from mpirun or from QE code.

  • Check your command in the file that you are running. If command is not written properly, it won't run the calculation.

  • Check the proper way of running mpirun on your system.

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