[DFTB-Plus-User] Scalapack operation failed--info 325

[Prithwish Biswas]

 Dear DFTB+ users,

I am trying to perform a NVT MD simulation with the DFTB+ package on the
adsorption and reaction of some gas phase atoms moving towards a  solid
surface. The simulation works well till all the gas phase atoms enters the
solid lattice, after which  the coordinates of the atoms (all) do not
change for 3-5 MD steps, and the program exits by showing the following
error:

Scalapack operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 325

I will appreciate it if you can let me know what is a possible reason
behind this error and if you have any suggestions.

Hoping to get a response soon.

Thank you,
Prithwish


-- 
Prithwish Biswas
PhD Student in Zachariah Group
Department of Chemical and Environmental Engineering
University of California, Riverside
Tel: +1 951-703-9623
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20220810/9637233e/attachment.htm>