Mira (supercomputer)

"Argonne scientists used Mira to identify and improve a new mechanism for eliminating friction, which fed into the development of a hybrid material that exhibited superlubricity at the macroscale for the first time [..] simulating up to 1.2 million atoms for dry environments and up to 10 million atoms for humid environments [..] The researchers used the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code to carry out the computationally demanding reactive molecular dynamics simulations. [.. A] team of computational scientists [..] were able to overcome a performance bottleneck with the code's ReaxFF module, an add-on package that was needed to model the chemical reactions occurring in the system. [.. The team] optimized LAMMPS and its implementation of ReaxFF by adding OpenMP threading, replacing MPI point-to-point communication with MPI collectives in key algorithms, and leveraging MPI I/O. Altogether, these enhancements allowed the code to perform twice as fast as before." "The research team is in the process of seeking a patent for the hybrid material, which could potentially be used for applications in dry environments, such as computer hard drives, wind turbine gears, and mechanical rotating seals for microelectromechanical and nanoelectromechanical systems." ==References==