HPC
One Cerebras Wafer Beats An Exascale Super At Molecular Dynamics
We think that waferscale computing is an interesting and even an inevitable concept for certain kinds of compute and memory. …
molecular dynamics
Compute
2021 Could Be the Year of Quantum Drug Discovery
While this new year might not mark the moment when the first drugs are discovered via molecular dynamics simulations running on a full-scale quantum, there are several signs that a number of important collaborations between the few quantum vendors and major biotech companies are announced. …
Compute
Gordon Bell Prize Winners Leverage Machine Learning For Molecular Dynamics
For more than three decades, researchers have used a particular simulation method for molecular dynamics called Ab initio molecular dynamics, or AIMD, which has proven itself to be the method most accurate for analyzing how atoms and molecules move and interact over a fixed time period. …
HPC
The Evolution of NAMD: A Scalability Story from Single-Core to GPU Boosted
On today’s episode of “The Interview” with The Next Platform, we take a look at the evolution of the NAMD molecular dynamics and how the introduction of GPU computing upended performance expectations and set the stage for new metrics now that the Volta GPU architecture will be available on large supercomputers like the Summit machine coming to Oak Ridge National Lab. …
Compute
A MapReduce Accelerator to Tackle Molecular Dynamics
Novel architectures are born out of necessity and for some applications, including molecular dynamics, there have been endless attempts to push parallel performance. …
Code
Molecular Dynamics a Next Frontier for FPGA Acceleration
Molecular dynamics codes have a wide range of uses across scientific research and represent a target base for a variety of accelerators and approaches, from GPUs to custom ASICs. …