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.