This page contains a list of all executables, i.e. applications and scripts contained within the code base, and documentation of their basic usage.

NOTE:

• Every application takes an OpenCL configuration file and an input file in that order.
• Applications can be called with -h or --help
• Input config files can be checked using util_config_check.
• Input file entries are listed by util_config_help.

The general calling format is:

<app_name> [options] <ocl_config_filename> <heom_config_filename>
<app_mpi_name> [options] <ocl_config_filename> <heom_config_filename> [partitioning_file]

Computes population dynamics.

app_population_dynamics [options] <ocl_config_file> <population_dynamics_config_file>

Distributed population-dynamics computation. Usage (prepend with mpirun, aprun, ...):

mpirun <mpi_options> ./app_mpi_population_dynamics [options] <ocl_config_file> <population_dynamics_config_file> [graph_partitioning_file]

Compute the thermal state. The result after convergence should be roughly the final state computed by app_population_dynamics. Steps in this app do not correspond to a simulated time, they are just iterations of the solver to reach convergence.

app_thermal_state_search [options] <ocl_config_filename> <thermal_state_search_config_filename>

Computes circular dichroism.

app_circular_dichroism [options] <ocl_config_filename> <circular_dichroism_config_filename>

Computes linear absorption.

app_linear_absorption [options] <ocl_config_filename> <linear_absorption_config_filename>

Computes static fluorescence.

app_static_fluorescence [options] <ocl_config_filename> <static_fluorescence_config_filename>

Computes the data to generate the two-dimensional spectra from.

app_two_dimensional_spectra [options] <ocl_config_filename> <two_dimensional_spectra_config_filename>

Experimental. Computes transient absorption.

app_transient_absorption [options] <ocl_config_filename> <transient_absorption_config_filename>

Experimental.

app_rate_kernel [options] <ocl_config_filename> <rate_kernel_config_filename>

Generates a METIS compatible graph file from a given population dynamics config file. Usage:

util_graph_to_file <population_dynamics_config_file> [output_file]

The output_file will by default be named like the config file with an added .graph.

Prints some information for an, e.g. METIS-generated partitioning file.

util_partitioning_info <population_dynamics_config_file> <ranks> [partitioning_file]

The ranks here are the number of partitions, i.e. the number of MPI ranks it is intended to be computed with. The partitioning_file is optional. If not specified, the default naming scheme will be assumed.

Performs the same checks an application does on the input configuration files. This can safe time and frustration otherwise spent on failed application runs.

util_config_check <input_configuration_file>

Prints a Boost.Program_Options generated, complete help screen for the different configuration file parameters. Usage:

util_config_help

NOTE: these are not supported on the command line, but only within the respective configuration files, in an ini-file format (list of lines: parameter=value, and sections in '[]'), where the prefix left to the first dot can be a section name too. For instance an OpenCL configuration can look like:

opencl.platform_index=0
opencl.device_index=0

Or:

[opencl]
platform_index=0
device_index=0

Prints an enumerated platform and device list, used to choose platform and device indices for the OpenCL configuration file. Usage:

./ocl_info