A set of benchmarks to test the performance of ephemeral data-derived potentials on a variety of systems
Requires the EDDP software suite - at least ramble, which is part of the repose package - to be installed. It can be obtained under a GPL-2 license on the Materials Theory Group website.
Usage: ./bench.sh -c cores -e executable
Type ./bench.sh -h for information on the input variables
Currently contained benchmarks:
- C:
- Potential: the potential used to generate figure 4b in P. T. Salzbrenner et al.: Developments and Further Applications of Ephemeral Data Derived Potentials
- System: Cell with 800 atoms of Carbon and a density of 2 g cm-3
- Pb:
- Potential: the SOC potential from section V.B in P. T. Salzbrenner et al.: Developments and Further Applications of Ephemeral Data Derived Potentials
- System: solid-liquid coexistence with 2040 atoms in total at 0 GPa
- ScH:
- Potential: the potential used to run MD in section V.C in P. T. Salzbrenner et al.: Developments and Further Applications of Ephemeral Data Derived Potentials
- System: ScH12 at 300 GPa
- Note that this benchmark takes a lot longer than the others as the system is much denser
- ZnC2N2:
- Potential: the potential used in section V.D of P. T. Salzbrenner et al.: Developments and Further Applications of Ephemeral Data Derived Potentials
- System: the lcs MOF at 0 GPa