It may be a buggy scalapack, but a quick fix may be: a) change the number of processors and see if that is the issue. b) move a little bit the atoms, for instance a couple c) if everything fails, try a basis with slightly larger radii Regards
On Thu, Jul 5, 2012 at 3:21 PM, Iván Pulido Sanchez <[email protected]>wrote: > Hi, > > When running siesta 3.1 (mpi support) in a cluster we are getting the > following errors: > > Error in Cholesky factorisation in cdiag > > mpirun has exited due to process rank 1 with PID xxxxx on > node xxxx exiting without calling "finalize". This may > have caused other processes in the application to be > terminated by signals sent by mpirun (as reported here). > > > The last one I think is a consequence of the first one, but I appreciate > any help or idea you have on the first error. > > Thanks. > > -- > Iván José Pulido Sánchez > Estudiante de Física > Universidad Nacional de Colombia > > -- Lucas Fernández Seivane UTSA - Department of Physics and Astronomy +1 210 458 8052 (Formerly Universidad de Oviedo - CINN http://sites.google.com/site/quevedin/ http://www.researcherid.com/rid/A-8610-2008
