diff --git a/examples/ex_0/targets_new b/examples/ex_0/targets_new new file mode 100644 index 0000000000000000000000000000000000000000..c4e2ed8c890894c101e92916f13c45a6aee8954a --- /dev/null +++ b/examples/ex_0/targets_new @@ -0,0 +1,52 @@ +# Global settings for the hyperparameter optimiser +MAXCALLS 100 # Maximum number of optimisation cycles +EPS 1e-3 # Accuracy convergence threshold. + # Smaller values increase precision but slow global exploration. + +# Model parameters to be optimised. +# Model is specified in a separate config file. +OPTIM RCUT2B 5.0 6.0 # Optimise RCUT2B within these bounds +OPTIM CGRID2B 1.1 6.0 # Optimise CGRID2B within these bounds +OPTIM SGRID2B 0.1 4.11 # Optimise SGRID2B within these bounds +OPTIM AGRIDMB 0 2 # Optimise AGRIDMB within these bounds +OPTIM EWEIGHT 1e-2 1e0 # Optimise EWEIGHT within these bounds + +# Basic optimisation targets with weighted inclusion in global loss +ERMSE 0 100 # Energy RMSE with weight 100, printed to properties.dat +SRMSE 0 20 # Stress RMSE with weight 20, printed to properties.dat + +# Default settings +LOSSFUNC 2 # Loss function type (default 1): + # [1] -> (tloss)^1 + # [2] -> (tloss)^2 + # [3] -> log(tloss) + +# Default settings for LAMMPS simulations +FAILSCORE 100 # Score assigned if simulation fails (default 100) +MAXTIME 2 1 # Maximum of 2 seconds for LAMMPS simulations, checked per step (default 10 1) + +# Advanced optimisation targets used with LAMMPS +# Default settings may be overridden with specific flags +# +# Required: +# -s, --script # Specify the LAMMPS input file +# -v, --varloss # Specify the loss variable +# +# Optional: +# -i, --invar # Input variable for the script +# -o, --outvar # Output variable produced by the script, printed to properties.dat +# -w, --weight # Weighting factor for tloss: w*tloss +# -f, --failscore # Custom FAILSCORE for this simulation +# -m, --maxtime # Max time for simulation; returns failscore if exceeded + +# Simulation 1: Optimise lattice constant using FCC lattice. +# Executes LAMMPS with 'in.lata', fully defining the simulation and 'tloss'. +LAMMPS --script in.lata --varloss tloss + +# Simulation 2: Similar setup as simulation 1, at varying pressures. +# 'tloss' is defined in 'in.mod_lata' as: +# tloss = abs(lata_exp - lata) / lata_exp +LAMMPS --script in.mod_lata --varloss tloss --invar P 1 --invar lata_exp 3.3 --outvar lata +LAMMPS --script in.mod_lata --varloss tloss --invar P 100 --invar lata_exp 3.2 --outvar lata +LAMMPS --script in.mod_lata --varloss tloss --invar P 1000 --invar lata_exp 3.1 --outvar lata +