[DFTB-Plus-User] avoiding "forrtl: severe (41): insufficient virtual memory" type errors

Bálint Aradi aradi at uni-bremen.de
Tue Aug 1 14:05:30 CEST 2017

Dear Gergely,

> I am doing a TD-DFTB calculation of 300 excited states of a system of
> about 400 C atoms, using the precompiled version of DFTB+ ver 1.3 (p1).
> I was monitoring the calculation through the ARPACK.DAT file and the
> calculation seemed fully converged. However, the calculation was
> actually terminated at the very end with an error "forrtl: severe (41):
> insufficient virtual memory", without writing out the results to TDP.DAT
> and other files. During the calculation, whenever I checked, DFTB didn't
> use more than about 5-7% memory of the computer. 
> Do I need more memory? Does the precompiled version of DFTB+ need some
> configuration with MPI or OpenMP libraries?

After the diagonalisation with ARPACK converged, the Z vector is
calculated if forces, transition Mulliken charges or excitation
coefficients are needed. This needs some further memory allocation,
maybe the program quits there. Try to switch off the appropriate options
in the input.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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