SCALING of the LAMMPS code on NVIDIA A100 GPU cards
Note (GPU cards are the same type as on Karolina supercomputer at IT4Innovations) The advance of computing power has opened new perspectives of computational materials design. Accurate predictions of the intrinsic physical properties are routinely obtained by performing ab-initio simulations at the atomistic level. These calculations, however, have severe restrictions on the size and temporal evolution of the systems. Finite-temperature properties of nano- and meso-scale systems (104 to 107 atoms) are simulated via classical Molecular... Read More
