Matplotlib created a temporary config/cache directory at /tmp/matplotlib-rduvbqu2 because the default path (/var/www/.config/matplotlib) is not a writable directory; it is highly recommended to set the MPLCONFIGDIR environment variable to a writable directory, in particular to speed up the import of Matplotlib and to better support multiprocessing. /usr/lib/python3/dist-packages/ase/utils/__init__.py:62: FutureWarning: Please use atoms.cell.reciprocal() warnings.warn(warning) INFO: Creating lattice/cell object from /var/www/html/data/material_modeling/gr.cif-QuantumEspresso-borondics-20231130-213040/gr.cif INFO: supercell = [2 2 2] INFO: kpoints = [4 4 4] INFO: kpts_density= 1024 INFO: directory = /var/www/html/data/material_modeling/gr.cif-QuantumEspresso-borondics-20231130-213040/ INFO: C2 Bravais lattive: HEX(a=2.46, c=12); Spacegroup: C m m m (65) INFO: Creating calculator QUANTUMESPRESSO -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 30 in communicator MPI_COMM_WORLD 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. -------------------------------------------------------------------------- [re-grades-02:3111830] 11 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:3111830] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 26 in communicator MPI_COMM_WORLD 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. -------------------------------------------------------------------------- [re-grades-02:3111937] 11 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:3111937] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 21 in communicator MPI_COMM_WORLD 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. -------------------------------------------------------------------------- [re-grades-02:3112044] 11 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:3112044] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages INFO: Starting computations in file:///var/www/html/data/material_modeling/gr.cif-QuantumEspresso-borondics-20231130-213040/ [Thu Nov 30 21:30:43 2023] INFO: Computing ground state. -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 21 in communicator MPI_COMM_WORLD 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. -------------------------------------------------------------------------- [re-grades-02:3112151] 11 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:3112151] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages INFO: Computing electronic density of states. WARNING: ERROR Computing the eDOS. Ignoring. Calculator "espresso" failed with command "/usr/bin/mpirun -np 32 /usr/bin/pw.x -in C2.pwi > C2.pwo" failed in /home/data/material_modeling/gr.cif-QuantumEspresso-borondics-20231130-213040 with error code 1 -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 31 in communicator MPI_COMM_WORLD 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. -------------------------------------------------------------------------- [re-grades-02:3112259] 12 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:3112259] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages INFO: Computing electronic band structure along BZ path. WARNING: ERROR Computing the band structure along BZ path. Ignoring. Calculator "espresso" failed with command "/usr/bin/mpirun -np 32 /usr/bin/pw.x -in C2.pwi > C2.pwo" failed in /home/data/material_modeling/gr.cif-QuantumEspresso-borondics-20231130-213040 with error code 1 -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 26 in communicator MPI_COMM_WORLD 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. -------------------------------------------------------------------------- [re-grades-02:3112367] 8 more processes have sent help message help-mpi-api.txt / mpi-abort [re-grades-02:3112367] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages INFO: Computing electronic band structure 3D grid. WARNING: ERROR Computing the band structure (3D Monkhorst Pack). Ignoring. Calculator "espresso" failed with command "/usr/bin/mpirun -np 32 /usr/bin/pw.x -in C2.pwi > C2.pwo" failed in /home/data/material_modeling/gr.cif-QuantumEspresso-borondics-20231130-213040 with error code 1 INFO: Saving results into file:///var/www/html/data/material_modeling/gr.cif-QuantumEspresso-borondics-20231130-213040/ [Thu Nov 30 21:31:03 2023]