runner.py Command Help

Command: $SCHRODINGER/run periodic_dft_gui_dir/runner.py

usage: $SCHRODINGER/run periodic_dft_gui_dir/runner.py [-h] [-write_runner]
                                                       [-input_save INPUT_SAVE]
                                                       [-MPICORES ncores]
                                                       [-OMP OMP]
                                                       [-collect COLLECT]
                                                       [-no_fail]
                                                       [-retry_preempted]
                                                       [-wall_time WALL_TIME]
                                                       [-nimage NIMAGE]
                                                       [-npools NPOOLS]
                                                       [-ntg NTG | -nband NBAND]
                                                       [-QARG QARG]
                                                       [qe_exe] [FILENAME]

Startup driver for running Quantum ESPRESSO. Copyright Schrodinger, LLC. All
rights reserved.

positional arguments:
  qe_exe                Name of an executable from the Quantum Espresso
                        package. Examples include: pw.x, dos.x (default: None)
  FILENAME              Input file name, can be .in or .xml. (default: None)

options:
  -h, -help             Show this help message and exit.
  -write_runner         Removed in 2023-3. (default: False)
  -input_save INPUT_SAVE
                        File containing data for run/restart. (default: None)
  -MPICORES ncores      ncores is the number of MPI processes to use for each
                        job. (default: 1)
  -OMP OMP              Number of OpenMP processors. (default: 1)
  -collect COLLECT      Type of data to collect. Options are: upf, rho, wfc,
                        dataxml, cub (default: rho,dataxml)
  -no_fail              Never exit with non-zero exit code. (default: False)
  -retry_preempted      Check for node preemption. (default: False)
  -wall_time WALL_TIME  Depending on how a queuing system configures nodes,
                        jobs running on them may be automatically killed after
                        a certain time period of X seconds (wall time).
                        Passing a value of less than X seconds here will make
                        it so that jobs killed in such a way are automatically
                        resubmitted to the queue. Check the queue
                        configuration to determine X. Default is no limit.
                        (default: 0)
  -QARG QARG            Request additional resources, For example, '-l
                        mem_free=5G' requests 5GB of memory. (default: None)

Quantum ESPRESSO parallel options:
  -nimage NIMAGE        Number of images (points in the configuration space)
                        (default: None)
  -npools NPOOLS        Number of K-point groups to run in parallel (default:
                        None)
  -ntg NTG              Number of task groups to run in parallel (default:
                        None)
  -nband NBAND          Number of bands to run in parallel (default: None)