GROMACS 2019 was released on December 31st, 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, 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:
Simulations now automatically run using update groups of atoms whose coordinate updates have only intra-group dependencies. These can include both constraints and virtual sites. This improves performance by eliminating overheads during the update, at no cost.
Intel integrated GPUs are now supported with OpenCL for offloading non-bonded interactions.
PME long-ranged interactions can now also run on a single AMD GPU using OpenCL, which means many fewer CPU cores are needed for good performance with such hardware.