Ahmed nagy Mohamed

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Questions related from Ahmed nagy Mohamed

I make geomtrical optomization using CASTEP for supercell 211 rare earth compound which consist of 36 atoms and i get this message upon starting ru?

The memory required for this calculation exceeds machine capacity. Unable to continue. Run will be ABORTED. Suggestions: Check the run setup is reasonable; in particular...

16 September 2024 8,771 1 View

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

10 August 2024 8,621 1 View

Ahmed nagy Mohamed

I make geomtrical optomization using CASTEP for supercell 2*1*1 rare earth compound which consist of 36 atoms and i get this message upon starting ru?

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

I make geomtrical optomization using CASTEP for supercell 211 rare earth compound which consist of 36 atoms and i get this message upon starting ru?