Task Scheduling Library for Optimising Time-Scale Molecular Dynamics Simulations

In the particular use case for the mini-project described here, E-CAM is interested in the challenge of bridging timescales.
To study molecular dynamics with atomistic detail, timesteps must be used on the order of a femto-second. Many
problems in biological chemistry, materials science, and other elds involve events that only spontaneously occur after
a millisecond or longer (for example, biomolecular conformational changes, or nucleation processes). That means that
around 1012 time steps would be needed to see a single millisecond-scale event. This is the problem of ,,rare events" in
theoretical and computational chemistry. Modern supercomputers are beginning to make it possible to obtain trajectories
long enough to observe some of these processes, but to fully characterize a transition with proper statistics, many examples
are needed. In order to obtain many examples the same application must be run many thousands of times with varying
inputs. To manage this kind of computation, task scheduling library is needed. The main elements of the mentioned
scheduling library are: task de nition, a task scheduling (handled in Python) and task execution (facilitated by the
MPI layer). While traditionally an HTC workload is looked down upon in the HPC space, the scienti c use case for
extreme-scale resources exists and algorithms that require a coordinated approach make ecient libraries that implement
this approach increasingly important in the HPC space. The 5 Peta op booster technology of JURECA is an interesting
concept with respect to this approach since the ooading approach of heavy computation marries perfectly to the concept
outlined here.