MBX v1.4 release

[MBX-users]

Hello all MBX users!

We are pleased to announce the official release of MBX v1.4.0! We have significantly improved the SIMD vectorization, which translates to significantly improved speeds. If you are interested in the technical details, please see our preprint (https://chemrxiv.org/doi/full/10.26434/chemrxiv.15005580/v1)

I have included the changelog below. Please try out this new version, and let us know if you have any feedback or questions! The version bundled with LAMMPS will also be updated soon.

Best regards,

- The MBX Team

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Update Changelog:

• Everything from the intermediate releases 1.3.3, 1.3.5, and 1.3.12.
• Dramatically increased performance of MB-pol 2-body and 3-body PIP evaluation by reducing memory consumption and exploiting SIMD vectorization. (See our preprint: https://chemrxiv.org/doi/full/10.26434/chemrxiv.15005580/v1)
• Improved compatibility with clang standard.
• The kdtree is only used to build the neighbor list above 10,000 atoms.

Performance:

Nanoseconds/day simulation throughput achievable for MBX v1.4 on various water box sizes performed on an AMD 9654 Genoa with the Intel C++ compiler. A 0.5 fs timestep and flexible water monomers were used.

Relative to MBX 1.3.12, performance has been improved by the following amounts:

Of course, mileage may vary based on system composition and conditions, compiler, hardware, etc.