ForceBalance is an open source software tool for creating accurate force fields for molecular mechanics simulation using flexible combinations of reference data from experimental measurements and theoretical calculations. These force fields are used to simulate the dynamics and physical properties of molecules in chemistry and biochemistry.
The Work Queue
framework gives ForceBalance the ability to distribute computationally
intensive components of a force field optimization calculation in a
highly flexible way. For example, each optimization cycle launched by
ForceBalance may require running 50 molecular dynamics simulations, each
of which may take 10-20 hours on a high end NVIDIA GPU. While GPU
computing resources are available, it is rare to find 50 available GPU
nodes on any single supercomputer or HPC cluster. With Work Queue, it is
possible to distribute the simulations across several HPC clusters,
including the Certainty HPC cluster at Stanford, the Keeneland GPU
cluster managed by Georgia Tech and Oak Ridge National Laboratories, and
the Stampede supercomputer managed by the University of Texas. This
makes it possible to run many simulations in parallel and complete the
high level optimization in weeks instead of years.
- Lee-Ping Wang, Stanford University