The examples directory of the MP_tools distribution contains input and output files together with command line logs related to several runs on brief sequences of five snapshot dumps from more extended MD simulations. Obviously, such short MD sequences do not provide any meaningful access to functionalities concerning inelastic scattering - these call for MD sequences of 10^2 to 10^4 MD snapshots (do not hesitate to contact the author for assistance).

The first example is part of a DL_POLY run on a baryum titanate box consisting of 50 x 50 x 50 elementary cells (for details cf. Pasciak et al., PRL 120, 167601 (2018)), in the second case a LAMMPS run on a copper box of 48 x 48 x 48 cells. In the LAMMPS case the file numbering together with the elementary time step (microstep) of 0.0002 ps and the dumps after each 50 microsteps result in a time sequence with a 0.01 ps step.

In the case of LAMMPS data the whole run can be reproduced, once the MP_tools are properly installed. As a guide may serve the mp_tools_lammps_cu_48_log.txt file containing a dump of the related command line dialogue. Because of data volume limitations the DL_POLY example contains only a stub of the trajectory ASCII dump file, yet the binary data again can be used to reproduce the other MP_TOOLS operations. Again the command line log mp_tools_dl_poly_BTO500c_log.txt is available for reference. All the timings in both cases correspond to a Mac Book Pro (early-2015) with an INTEL i7_core2 processor and 16Gb memory.

In the two cases a particular importance have the parameter (.PAR) files BTO500c.par and cu_c48.par, which can be used - after a careful examination and update of the options - as templates for any further work.