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 |