Highlights of our Work
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Release 3.0 of NAMD retains the same well-known parallel scaling
capabilities of previous versions while adding improved support
for GPU acceleration. A new GPU-resident mode has been introduced
that more than doubles simulation performance for a single GPU and
scales more efficiently across NVIDIA DGX architectures than NAMD's
GPU-offload mode provided in the earlier version 2.x releases.
With GPU-resident mode,
NAMD
is capable of simulating small systems,
such as the 24k-atom DHFR using AMBER force field parameters, at a
rate of more than
1 microsecond of simulated time per day.
Several
advanced features and enhanced sampling methodologies
are available for GPU-resident mode,
such as alchemical free energy methods,
the Colvars collective variables module, and TCL forces.