variable repeatForStatistics
Meaning: Number of automatically executed USPEX runs. USPEX simulations are stochastic, and redoing the simulation with the same input parameters does not necessarily yield the same results. While the final result — the ground state — is the same (hopefully!), the number of steps it takes to reach it and the trajectory in configurational space will differ from run to run. To quantify performance of the algorith, you MUST collect some statistics — do not rely on just a single run (which may be lucky or unlucky…USPEX does not rely on luck!). This option is only of interest to developers and it only makes sense to collect statistics with forcefields (e.g., using GULP).
Default: 1 (i.e., no statistics will be gathered)
Format:
20 : repeatForStatistics
variable stopFitness
Meaning: Specifies the fitness value so that the calculation will stop after reaching fitness stopFitness.
Default: no default, has to be specified by the user.
Format:
90.912 : stopFitness
NOTE: Automatic analysis of statistics is enabled when stopFitness is specified. It is recommended to set repeatForStatistics keyword to values 1 to collect statistics of reachability of stopFitness. Sample output is:
Number of files to be processed: 20
Target enthalpy: 90.912
Generation: 23 Number: 1326 Enthalpy: 90.9119 Mat-file: /home/USPEX/01/results1/USPEX.mat
Generation: 22 Number: 1224 Enthalpy: 90.9119 Mat-file: /home/USPEX/02/results1/USPEX.mat
Generation: 60 Number: 3451 Enthalpy: 90.9119 Mat-file: /home/USPEX/03/results1/USPEX.mat
Generation: 30 Number: 1739 Enthalpy: 90.9119 Mat-file: /home/USPEX/04/results1/USPEX.mat
Generation: 17 Number: 956 Enthalpy: 90.9119 Mat-file: /home/USPEX/05/results1/USPEX.mat
Generation: 36 Number: 2055 Enthalpy: 90.9119 Mat-file: /home/USPEX/06/results1/USPEX.mat
Generation: 35 Number: 1987 Enthalpy: 90.9119 Mat-file: /home/USPEX/07/results1/USPEX.mat
Generation: 22 Number: 1241 Enthalpy: 90.9119 Mat-file: /home/USPEX/08/results1/USPEX.mat
Generation: 18 Number: 1002 Enthalpy: 90.9119 Mat-file: /home/USPEX/09/results1/USPEX.mat
Generation: 29 Number: 1641 Enthalpy: 90.9119 Mat-file: /home/USPEX/10/results1/USPEX.mat
Generation: 21 Number: 1197 Enthalpy: 90.9119 Mat-file: /home/USPEX/11/results1/USPEX.mat
Generation: 27 Number: 1542 Enthalpy: 90.9119 Mat-file: /home/USPEX/12/results1/USPEX.mat
Generation: 44 Number: 2519 Enthalpy: 90.9119 Mat-file: /home/USPEX/13/results1/USPEX.mat
Generation: 32 Number: 1821 Enthalpy: 90.9119 Mat-file: /home/USPEX/14/results1/USPEX.mat
Generation: 15 Number: 835 Enthalpy: 90.9119 Mat-file: /home/USPEX/15/results1/USPEX.mat
Generation: 43 Number: 2477 Enthalpy: 90.9119 Mat-file: /home/USPEX/16/results1/USPEX.mat
Generation: 40 Number: 2278 Enthalpy: 90.9119 Mat-file: /home/USPEX/17/results1/USPEX.mat
Generation: 24 Number: 1358 Enthalpy: 90.9119 Mat-file: /home/USPEX/18/results1/USPEX.mat
Generation: 14 Number: 757 Enthalpy: 90.9119 Mat-file: /home/USPEX/19/results1/USPEX.mat
Generation: 27 Number: 1532 Enthalpy: 90.9119 Mat-file: /home/USPEX/20/results1/USPEX.mat
Found structures numbers : 1326 1224 3451 1739 956 2055 1987 1241 1002 1641 1197 1542 2519 1821 835 2477 2278 1358 757 1532
Found generations numbers: 23 22 60 30 17 36 35 22 18 29 21 27 44 32 15 43 40 24 14 27
Success rate: 100 percent
Average number of generations to get E=90.912: 29
Average number of structures to get E=90.912: 1647
Standard deviation: 670
variable fixRndSeed
Meaning: The random seed number for USPEX calculations. For the same random seed, USPEX should produce the same result.
Default: 0
Format:
-2000 : fixRndSeed
variable collectForces
Meaning: Enables gathering all relaxation information in USPEX calculation, including total energies, forces on atoms, atomic positions, lattice parameters and stress tensors during structure relaxations. The information is stored in FORCE.mat file. Supported only for VASP, and is useful for machine learning.
Default: 0
Format:
1 : collectForces