[DFTB-Plus-User] Scalapack error in MD run

[Luca Babetto]

Dear Bálint,

Thank you again for your precious input. I tried your suggestions, and these are the results:

1 - Running the ELPA solver, the program still crashes at about the same step, with the following error:

**Error! MPI task       2 in elsi_factor_ovlp_elpa_real:  ELPA Cholesky factorization failed ierr:          -1

2 - Restarting from the "crashing" geometry, it does one single step and then it systematically crashes regardless of the solver used, so it must be a problem with the geometry and not a ScaLAPACK/MPI problem. I checked the trajectory file and while there are no "overlapping" atoms, but I did notice that a few steps before the crash, the urea molecule gets protonated on the oxygen atom and as a consequence one of the water molecules loses a proton. In the parametrization paper, the authors mentioned that these parameters do not work well for a water bulk in which an excess proton is inserted, so maybe it is related to that?

The urea molecule should not get protonated in this situation, and it did not with the 3OB parameters, but could this actually cause a crash in the program?

Kind regards

Luca
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