The calculation of most structural properties requires a reference structure that can be supplied with -natpdb if none has been given previously. Only missing properties are computed, values that have been computed before are not overwritten. For large ensembles the calculation of structural properties may take a while to complete. Several options are available to speed up the calculation by running in parallel depending on available architectures. For shared memory environment with multiple CPUs on a single machine it is sufficient to simply specify the desired number of CPUs with -cpus .
Further options are available to support distributed parallel execution environments.
Server and clients are then run fully automatically. This results in additional communication and may affect overall performance. If this option is given, the host file is expected to contain a third field for each host entry with a local directory under which the client data is written in a unique subdirectory for each job. By default, this subdirectory and all its data are automatically removed once the job is finished. The option -keepmpdir can be specified to keep the directories.