xtb Command Help

Command: $SCHRODINGER/xtb

usage: $SCHRODINGER/xtb [-h]
                        [-solvation {acetone,acetonitrile,aniline,benzaldehyde,benzene,ch2cl2,chcl3,cs2,dioxane,dmf,dmso,ether,ethylacetate,furane,hexadecane,hexane,methanol,nitromethane,octanol,woctanol,phenol,toluene,thf,water}]
                        [-solvent_model {alpb,gbsa,cosmo,cpcmx}] [-optimize]
                        [-charge CHARGE] [-multiplicity MULTIPLICITY]
                        [-discard_failed_jobs] [-settings_file SETTINGS_FILE]
                        [-return_auxiliary_files] [-preserve_input_properties]
                        [-batch_size <N>] [-k XTB_KEYS] [-WAIT] [-DEBUG]
                        [-jobname <name>] [-subdir] [-recover]
                        [-no_subjob_files] [-scr <absolute path>]
                        [-PARALLEL <N>] [-max_threads <T>]
                        [-procs_per_node <N>] [-gpu_host <host>:<M>]
                        [-use_one_node | -use_multiple_nodes]
                        [-HOST <host>:<M>] [-SUBHOST <host>:<M>] [-SAVE]
                        [-NOJOBID] [-OPLSDIR <oplsdir>]
                        [-MLFF_DATA <mlff_data_dir>]
                        infile

positional arguments:
  infile                Input structure .mae file (may contain one or many structures).

options:
  -h, --help            show this help message and exit
  -solvation {acetone,acetonitrile,aniline,benzaldehyde,benzene,ch2cl2,chcl3,cs2,dioxane,dmf,dmso,ether,ethylacetate,furane,hexadecane,hexane,methanol,nitromethane,octanol,woctanol,phenol,toluene,thf,water}
                        Solvent to use for solvation job, e.g. 'water'. For gas-phase calculation, omit this flag.
  -solvent_model {alpb,gbsa,cosmo,cpcmx}
                        Solvent model to use for implicit solvation
  -optimize             If specified, run a geometry optimization on supplied structures.
  -charge CHARGE        Run the calculation with this charge, overriding the charge of the input file
  -multiplicity MULTIPLICITY
                        Run the calculation with this multiplicity, overriding the multiplicity of the input file
  -discard_failed_jobs  If specified, structures for failing jobs will not be added to the output mae file.
  -settings_file SETTINGS_FILE
                        Use input options from this file. This file is copied verbatim and not checked for correctness. For file format, see the xTB docs for `xcontrol(7)`
  -return_auxiliary_files
                        Return all output files produced by xTB
  -preserve_input_properties
                        Preserve input structure and atom properties in output structures.
  -batch_size <N>       Group into batches with a max of <N> structures. Only a single batch with less than <N> structures.
  -k XTB_KEYS, -keyword XTB_KEYS, --keyword XTB_KEYS
                        keyword=value settings for xTB. See the xTB `xcontrol(7)` or xtb.py documentation for available keywords

other options:
  -WAIT                 Wait for job to finish before returning prompt.
  -DEBUG, -D            Print detailed information about job launch.
  -jobname <name>       Set the job name.
  -subdir               Run Jaguar in a sub-directory.
  -recover              Manually re-run a job using the recover mechanism. NOTE this option is not recommended for default recovery jobs.
                        Use "jaguar run <filename>.recover" instead (see documentation for more details).
  -no_subjob_files      Do not return subjob output files to launch directory.
  -scr <absolute path>  Specify a scratch directory (must not already exist). Directory must be given as an absolute path.
                        Note this will be used by the Fortran backend and is independent of the specification of -TMPDIR.
  -PARALLEL <N>         Use up to <N> CPUs simultaneously for the whole workflow, automatically allocated among subjobs, including threaded subjobs.
  -max_threads <T>      Use no more than <T> OpenMP threads for each Jaguar subjob. Default 8.
  -procs_per_node <N>   Use no more than <N> CPUs per node. Default is taken from the schrodinger.hosts file; if undefined 8.
  -gpu_host <host>:<M>  Host on which to run Jaguar subjobs that request GPU. The optional :<M> defines the maximum number of simultaneous GPU subjobs. Defaults to the value resolved from -SUBHOST/-HOST. Validated only when a GPU subjob is actually launched.
  -use_one_node         Force CPU resources to be requested upfront on one node. 
                        This pool of CPUs will be used for the duration of the job instead of resubmitting to the queue.
  -use_multiple_nodes   Force CPU resources to be requested dynamically from the queue (if available) instead of upfront on one node.

commonly used Schrodinger Suite options:
  -HOST <host>:<M>      Run job remotely on host <hostname>. The optional :<M> defines the maximum number of simultaneous subjobs. 
                        May be combined with -PARALLEL <N>.
  -SUBHOST <host>:<M>   Run any subjobs remotely on subhost <hostname>. The optional :<M> defines the maximum number of simultaneous subjobs. 
                        May be combined with -PARALLEL <N>.
  -SAVE                 Return .zip file of scratch directory.
  -NOJOBID              Run Jaguar interactively without jobserver (not available with python workflows).
  -OPLSDIR <oplsdir>    Use custom FF parameters from specified directory for workflows which support it.
  -MLFF_DATA <mlff_data_dir>
                        Enable custom MLFF models from specified directory for workflows which support it.