processIsMaster

	processIsMaster
MonkhorstPackGrid	Index

Name

processIsMaster — Query function for parallel computation. Returns True, if the process is the master process in the parallel computation or the only process in a serial computation. Returns False, if the process is a client process in a parallel calculation.

Synopsis

Namespace: NanoLanguage

Object processIsMaster()

Usage Examples

Printing the total energy to the terminal window. If the program is run in a parallel fashion, the processIsMaster function can be used to ensure that only the master process prints to the screen.

# Set up configuration
molecule_configuration = MoleculeConfiguration(
    elements=[Nitrogen, Hydrogen, Hydrogen, Hydrogen],
    cartesian_coordinates=[[ 0.     ,  0.      ,  0.124001],
                           [ 0.     ,  0.941173, -0.289336],
                           [ 0.81508, -0.470587, -0.289336],
                           [-0.81508, -0.470587, -0.289336]]*Angstrom 
    )

# Define the calculator
calculator = HuckelCalculator()
molecule_configuration.setCalculator(calculator)

# Print the total energy to the screen
# and avoid writing this for each process.

energy = TotalEnergy(molecule_configuration).evaluate()

if processIsMaster():
   print 'Total Energy =', energy

nh3_processismaster.py

Notes

Care should be taken when using the processIsMaster function. Misuse can cause the program to hang. We recommend that the this function only is used for printing to the terminal while debugging.


MonkhorstPackGrid		Index