Running PrimeX Tasks from the Command Line

PrimeX tasks can be run from the command line by creating a PrimeX input file with the appropriate keywords, and executing the following command:

primex [job-options] input-file

The only options for this command are the standard Job Control options, represented by job-options. For details on these options, see Running Jobs From the Command Line. These options include specification of the host, the user name, location of temporary storage space, and so on. For more information on Job Control, see the Job Control Guide — Contents (JOB CONTROL IS DEPRECATED).

PrimeX uses a common input file for all job types. The job type is specified by a keyword in the input file. The input file contains a list of keyword-value pairs; the keyword and value are separated by spaces. Keywords are required unless a default is given, or the dependency on the presence of other keywords is stated.

Several groups of keywords are used for multiple job types. These groups are described in the next topic. In the following topics, the keyword groups required for each job type are listed, along with the keywords that are job-specific. The input file for each job type must begin with the two general keywords, which define the calculation type and the structure file. The topics are listed below:

Although it is possible to create an input file entirely by hand, in most cases you will probably want to write the input file from Maestro, then modify it to suit your needs. Writing the file from Maestro ensures that all the keywords that are required for a particular job type are included in the input file.