Highlights

GROMACS 2018 was released on January 10, 2018. Patch releases may have been made since then, please use the updated versions! Here are some highlights of what you can expect, along with more detail in the links below!

As always, we’ve got several useful performance improvements, with or without GPUs, and all enabled and automated by default. We are extremely interested in your feedback on how well this worked on your simulations and hardware. They are:

• PME long-ranged interactions can now run on a single GPU, which means many fewer CPU cores are needed for good performance.
• Optimized SIMD support for recent CPU architectures: AMD Zen, Intel Skylake-X and Skylake Xeon-SP.

There are some new features available also:

• The AWH (Accelerated Weight Histogram) method is now supported, which is an adaptive biasing method used for overcoming free energy barriers and calculating free energies (see http://dx.doi.org/10.1063/1.4890371).
• A new dual-list dynamic-pruning algorithm for the short-ranged interactions, that uses an inner and outer list to permit a longer-lived outer list, while doing less work overall and making runs less sensitive to the choice of the “nslist” parameter.
• A physical validation suite is added, which runs a series of short simulations, to verify the expected statistical properties, e.g. of energy distributions between the simulations, as a sensitive test that the code correctly samples the expected ensemble.
• Conserved quantities are computed and reported for more integration schemes - now including all Berendsen and Parrinello-Rahman schemes.