Hi QE users, I am trying to run QE 5.4.0 with MPI parallelization on a mid-size cluster. I successfully tested the installation using 8 processes distributed on 2 nodes, so communication across nodes is not a problem. When I, however, run the same calculation on 64 cores, I am getting the following error messages in the stdout:
iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine zsqmred (8): somthing wrong with row 3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine zsqmred (4): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% somthing wrong with row 3 Error in routine zsqmred (12): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% somthing wrong with row 3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... The cluster queues stderr shows that some MPI processes exited: PSIlogger: Child with rank 28 exited with status 12. PSIlogger: Child with rank 8 exited with status 4. application called MPI_Abort(MPI_COMM_WORLD, 12) - process 28application called MPI_Abort(MPI_COMM_WORLD, 4) - process 8application called MPI_Abort(MPI_COMM_WORLD, 8) - process 18kvsprovider[12375]: sighandler: Terminating the job. PSIlogger: Child with rank 18 exited with status 8. PSIlogger: Child with rank 4 exited with status 1. PSIlogger: Child with rank 15 exited with status 1. PSIlogger: Child with rank 53 exited with status 1. PSIlogger: Child with rank 30 exited with status 1. The cluster is running some sort of Sun Grid Engine and I used intel MPI. I see no other error messages. Could you give me a hint how to debug this further? Verbosity is already 'high'. Thank you very much and best regards, Jan Oliver Oelerich -- Dr. Jan Oliver Oelerich Faculty of Physics and Material Sciences Center Philipps-Universität Marburg Addr.: Room 02D35, Hans-Meerwein-Straße 6, 35032 Marburg, Germany Phone: +49 6421 2822260 Mail : jan.oliver.oeler...@physik.uni-marburg.de Web : http://academics.oelerich.org _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum