Molecular Dynamics Benchmarks GPU Roundup GROMACS NAMD2 NAMD 3alpha on 12 GPUs

We have a new collection of GPU accelerated Molecular Dynamics benchmark packages put together for GROMACS, NAMD 2, and NAMD 3-alpha10. (The benchmark packages will be available to the public soon.) In this post we present results for,
– 3 applications: GROMACS, NAND 2 and NAMD 3alpha10,
– 8 MD simulations,
– 12 different NVIDIA GPUs,
– 96 total results.

NAMD Molecular Dynamics Performance on NVIDIA GTX 1080 and 1070 GPU

The new NVIDIA GeForce GTX 1080 and GTX 1070 GPU’s are out and I’ve received a lot of questions about NAMD performance. The short answer is — performance is great! I’ve got some numbers to back that up below. We’ve got new Broadwell Xeon and Core-i7 CPU’s thrown into the mix too. The new hardware refresh gives a nice step up in performance.

Molecular Dynamics Performance on GPU Workstations — NAMD

Molecular Dynamics programs can achieve very good performance on modern GPU accelerated workstations giving job performance that was only achievable using CPU compute clusters only a few years ago. The group at UIUC working on NAMD were early pioneers of using GPU’s for compute acceleration and NAMD has very good performance acceleration using NVIDIA CUDA. We show you how good that performance is on modern Nvidia GPU’s