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

Gergely Juhasz gjuhasz at gmail.com
Wed Jul 12 19:50:11 CEST 2017

Dear Users,
I would like to ask for advice how to avoid "forrtl: severe (41):
insufficient virtual memory" type errors.

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?

Thank you very much for your kind help in forward.
Gergely Juhasz
Tokyo Institute of Technology
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