Submitting MacroModel Jobs From the Command Line

The bmin script located in the $SCHRODINGER directory should be used to launch MacroModel jobs from any directory, once the SCHRODINGER environment variable has been set. To launch a job, enter the following command in a terminal window:

$SCHRODINGER/bmin [options] jobname

replacing jobname with the stem of the input file name (not needed if the -TEST or ‑HELP options are specified).

For information on the options for the bmin command, run the command with the -h option, which include options for job distribution. The standard Job Control options are also supported—see Running Jobs From the Command Line. In particular, you should note the syntax of the -HOST option, which is used to specify the list of hosts used for the job.

Launching a MacroModel job using the bmin script creates the output structure file and the jobname.log file. The .log file contains MacroModel job information, such as job number and timings, and any system errors, as well as output from the job.