This code enables FunUQ for MD with LAMMPS. More examples are under current investigation. If you use this code, please cite the FunUQ literature:
Reeve, S. T. & Strachan, A. Functional uncertainty quantification for isobaric molecular dynamics simulations and defect formation energies. Modelling Simul. Mater. Sci. Eng. 27, 044002 (2019). https://doi.org/10.1088/1361-651X/ab16fa
Reeve, S. T. & Strachan, A. Error correction in multi-fidelity molecular dynamics simulations using functional uncertainty quantification. J. Comput. Phys. 334, 207–220 (2017). https://doi.org/10.1016/j.jcp.2016.12.039
Strachan, A., Mahadevan, S., Hombal, V. & Sun, L. Functional derivatives for uncertainty quantification and error estimation and reduction via optimal high-fidelity simulations. Modelling Simul. Mater. Sci. Eng. 21, 065009 (2013). https://doi.org/10.1088/0965-0393/21/6/065009
Try an example through nanoHUB: https://nanohub.org/resources/funuq
Examples currently included:
- One case from Reeve & Strachan J. Comput. Phys. 2017: correction between Lennard-Jones and a sine-modified LJ ("Sine 1")
- Cases from Reeve & Strachan MSMSE 2019: correction between Morse and exponential-6
- NVT (canonical ensemble)
- NPT (isothermal-isobaric ensemble)