QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: andstroud on October 22, 2015, 20:27

Title: ParallelParameters Information
Post by: andstroud on October 22, 2015, 20:27

In the LCAOCalculator for 2015.0 there is an argument for parallel_parameters that takes a ParallelParameters object. 

Is there any additional information on ParallelParameters?

Thanks.

Title: Re: ParallelParameters Information
Post by: Anders Blom on October 22, 2015, 23:58

Sorry, we missed to include this in the manual. We are working on a "parallel guide", but for now, I can just copy here the docstring, and hopefully you can figure things out. In short, this option is only relevant for NEB calculations and global optimizations (crystal prediction).

Code: python

    def __init__(self, processes_per_neb_image=None, processes_per_individual=None):
        """
        Constructor.

        @param processes_per_neb_image  : The number of processes that should be used to
                                          calculate each NEB image.  A value of None indicates
                                          that the value will be determined automatically.
        @type                           : int
        @default                        : Automatically determine the number of processes that
                                          should be used to calculate a single configuration
                                          in parallel based upon the total number of MPI
                                          processes.
        @note                           : This argument can be set on the command line with
                                          the option "--processes-per-neb-image=<number>".
                                          The number of processes per configuration specified
                                          on the command line takes precedence over the number
                                          specified here.

        @param processes_per_individual : The number of processes that should be used to
                                          calculate each individual in the global optimization
                                          calculation. A value of None indicates that the value
                                          will be determined automatically.
        @type                           : int
        @default                        : Automatically determine the number of processes that
                                          should be used to calculate a single configuration
                                          in parallel based upon the total number of MPI
                                          processes.
        """

Title: Re: ParallelParameters Information
Post by: andstroud on October 23, 2015, 06:58

Thanks!