Hi, It's difficult to pinpoint the problem without looking at the input (.fdf) file as well as no information regarding the compilers.
Are you using (Diag.ParallelOverK true.)? You might want to try (Diag.DivideAndConquer .true.). Are you using an updated version of the scalapack? Best, Em 18.02.2019 13:07, Mina Sedighi escreveu: > Dear Siesta users, > > I perform a parallel relaxation simulation with siesta version 4.1-b3 on > cluster. I face the following error during simulation: > > Error in Cholesky factorisation in cdiag > Error in Cholesky factorisation in cdiag > Stopping Program from Node: 105 > Stopping Program from Node: 105 > -------------------------------------------------------------------------- > MPI_ABORT was invoked on rank 105 in communicator MPI COMMUNICATOR 3 CREATE > FROM 0 > with errorcode 1. > NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. > You may or may not see output from other processes, depending on > exactly when Open MPI kills them. > > Any help will be appreciated. > > Best regards, > > Mina
