The CP2K project : input section LOAD_BALANCE

Section LOAD_BALANCE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC%HF%LOAD_BALANCE.

Parameters influencing the load balancing of the HF. This section can not be repeated and can be optional.

This section cites following reference: [Guidon2008]

Subsections

Section keywords

Keyword descriptions

NBINS
NBINS 32
Number of bins per process used to group atom quartets.
This optional keyword expects an integer. Default value: 64
MOVES
MOVES 1000000
Total number of Monte Carlo moves to use in the optimization.
This optional keyword expects an integer. Default value: 100000
CYCLES
CYCLES 10
How many annealing cycles to use in the MC process.
This optional keyword expects an integer. Default value: 5
REDUCTION_STEPS
REDUCTION_STEPS 5
How many temperature reduction steps have to be performed per cycle.
This optional keyword expects an integer. Default value: 10
REDUCTION_FACTOR
REDUCTION_FACTOR 0.8
How to scale the temperature at each reduction step.
This optional keyword expects a real. Default value: 8.0000000000000004E-01
TEMPERATURE
TEMPERATURE 0.005
Highest temperature to be used (in units of the RMSD of the initial solution).
This optional keyword expects a real. Default value: 1.0000000000000000E-03
TOLERANCE
TOLERANCE 0.01
If the found distribution is within a fraction of the optimal one, the optimization stops.
This optional keyword expects a real. Default value: 2.0000000000000000E-02
SWAP_PROBABILITY
SWAP_PROBABILITY 0.8
Probability of a swap of two bins.
This optional keyword expects a real. Default value: 9.0000000000000002E-01
BLOCK_SIZE
BLOCK_SIZE 4
Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.
This optional keyword expects an integer. Default value: -1


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