Programs

This part of the method defines which computational engine to use, and where (on the filesystem) that program is located.

The type of computational engine is set with the class_name: sub-option:

program:
  meta:
    # Pick one:
    class_name: Gaussian  # The type of program.
    name: Gaussian        # A convenient name, can be set to anything unique (but must be set).
    #
    class_name: Turbomole
    name: Turbomole
    #
    class_name: Orca
    name: Orca

The remainder of the program options are specific to the chosen calculation engine.

Gaussian

A Gaussian computational engine requires four options to be setup correctly.

The main gaussian executable is set with executable: sub-option. This setting can either take just the name of the executable (eg, g09 or g16), or the full path to the executable file (eg, /opt/g16/g16):

program:
  meta:
    class_name: Gaussian
    name: Gaussian 16
    executable: g16        # The normal name of the main Gaussian 16 executable.

Each version of Gaussian uses a different environmental variable to define its installation directory. For Gaussian 16, this variable is g16root. For Gaussian 09, it is g09root and so on. The name of the variable specific to the version of Gaussian you are using is set with the root_environ_name: option:

program:
  meta:
    class_name: Gaussian
    name: Gaussian 16
    executable: g16
    root_environ_name: g16root  # The normal name for Gaussian 16.

Finally, Gaussian needs to know the location of two files. The first is the main Gaussian installation directory. The second is the setup script. These are set with the root: and init_file: options respectively:

program:
  meta:
    class_name: Gaussian
    name: Gaussian 16
    executable: g16
    root_environ_name: g16root
    #
    # Assuming Gaussian was installed to /opt
    root: /opt/g16
    init_file: /opt/g16/bsd/g16.profile

See the setup procedure for Gaussian for more information on how to locate these files.

Orca

An Orca computational engine is slightly more complicated to setup because the location of two separate programs have to be specified. The first is the Orca installation itself, the second is the message passing interface (MPI) library that Orca requires in order to run in parallel. Sometimes these two programs are installed in the same location, other-times they are not. Consult your cluster’s documentation if you are unsure.

The main Orca executable is specified with the executable: option. Unlike other computational engines, the executable: option for Orca must specify the full file path to the executable, otherwise parallel execution will fail.

program:
  meta:
    class_name: Orca
    name: Orca
    executable: /opt/ORCA/orca  # The FULL PATH to the Orca executable.

The location of the main Orca installation directory is specified with the root: option:

program:
  meta:
    class_name: Orca
    name: Orca
    executable: /opt/ORCA/orca
    root: /opt/ORCA

Finally, the MPI library location is specified with the mpi_root: option:

program:
  meta:
    class_name: Orca
    name: Orca
    executable: /opt/ORCA/orca
    root: /opt/ORCA
    mpi_root: /opt/openmpi

This location should be the main OpenMPI directory, inside of which are the bin and lib sub-directories.

See the setup procedure for Orca for more information.

Turbomole

A Turbomole computational engine requires only two options to be configured.

The main Turbomole installation directory is specified with the root: option:

program:
  meta:
    class_name: Turbomole
    name: Turbomole
    root: /opt/TURBOMOLE

And the Turbomole config script (normally called Config_turbo_env) is specified with the init_file: option:

program:
  meta:
    class_name: Turbomole
    name: Turbomole
    root: /opt/TURBOMOLE
    init_file: /opt/TURBOMOLE/Config_turbo_env

See the setup procedure for Turbomole for more information.