QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: dong0216 on November 14, 2018, 04:36

Title: OverflowError: (34, 'Numerical result out of range')
Post by: dong0216 on November 14, 2018, 04:36

This error occurred when I used DFT-1/2 to calculate the transmission spectrum. I don't know how to solve it. Looking forward to your reply. Thank you.
OverflowError: OverflowError: (34, 'Numerical result out of range')
(34, 'Numerical result out of range')
  File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/DFTHalfUtilities.py", line 353, in calculateSelfEnergyPotential
  File "zipdir/NL/Calculators/DensityFunctionalTheory/LCAOCalculator/DFTHalfUtilities.py", line 353, in calculateSelfEnergyPotential
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2

Title: Re: OverflowError: (34, 'Numerical result out of range')
Post by: Ulrik G. Vej-Hansen on November 14, 2018, 09:29

Please provide the script that gives the error, and preferably also the full log-file.

Title: Re: OverflowError: (34, 'Numerical result out of range')
Post by: dong0216 on November 14, 2018, 13:21

Thanks for your reply.  These are my files.

Title: Re: OverflowError: (34, 'Numerical result out of range')
Post by: Ulrik G. Vej-Hansen on November 14, 2018, 14:46

I think it is a memory issue. It is a quite large calculation to run on only 8 cores. To troubleshoot I suggest that you:

1. Try with regular PBE.
2. Construct a much smaller model system and try the same calculation.

Title: Re: OverflowError: (34, 'Numerical result out of range')
Post by: dong0216 on November 15, 2018, 08:52

Thanks for your reply. I will try the method you provide. Since the system needs to take into account weak intermolecular interactions and needs to use semiempirical functional, I used DFT-1/2.

Title: Re: OverflowError: (34, 'Numerical result out of range')
Post by: Ulrik G. Vej-Hansen on November 15, 2018, 11:12

GGA-1/2 uses about the same memory as regular GGA, so I don't think it is the cause of the issue, but it would be good to check it.

Title: Re: OverflowError: (34, 'Numerical result out of range')
Post by: Petr Khomyakov on November 15, 2018, 11:37

Quote from: dong0216 on November 15, 2018, 08:52

Since the system needs to take into account weak intermolecular interactions and needs to use semiempirical functional, I used DFT-1/2.

What do you exactly mean by "weak intermolecular interactions"?

Title: Re: OverflowError: (34, 'Numerical result out of range')
Post by: dong0216 on November 19, 2018, 09:31

Thank you very much for your reply. The weak intermolecular interactions refers to weak interaction between aromatic rings.Thanks .