This may happen due to two atoms getting too close. Could you check your atomic coordinates at the given MD step?
Den man. 18. feb. 2019 kl. 22.12 skrev Mina Sedighi <msedi...@uwaterloo.ca>: > 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 > -- Kind regards Nick
