Improving Performance ==================== DFTFIT's performance is predictable. A great amount of effort has been put into ensuring that the code is benchmarked. See the `benchmark tests `_ to view the time it takes for certain methods to complete. The optimization is limited by the time each ``LAMMPS`` calculator evaluation takes. For configurations of around 100-200 atoms this takes around 1-10 ms. DFTFIT provides a method to parallelize these calculations among processors ``lammps.problem.num_workers``. So for example if you have 100 training images. You can expect without parallelism you will achieve around 5 iterations per seconds. The code scales almost ideally with more processors.