The growing computational and storage needs of several scientific applications mandate the deployment of extreme-scale parallel machines, such as IBM’s Blue Gene/L which can acc...
NAMD† is a portable parallel application for biomolecular simulations. NAMD pioneered the use of hybrid spatial and force decomposition, a technique now used by most scalable pr...
Abhinav Bhatele, Sameer Kumar, Chao Mei, James C. ...
In the next five years, the number of processors in high-end systems for scientific computing is expected to rise to tens and even hundreds of thousands. For example, the IBM Blu...
Large-scale simulations and computational modeling using molecular dynamics (MD) continues to make significant impacts in the field of biology. It is well known that simulations...
Sadaf R. Alam, Jeffrey S. Vetter, Pratul K. Agarwa...
We describe an innovative highly parallel application program, ParaDiS, which computes the plastic strength of materials by tracing the evolution of dislocation lines over time. W...
Vasily Bulatov, Wei Cai, Jeff Fier, Masato Hiratan...