Infrastructures
MD projects at SWZ rarely stay on one machine for long. Structures may be prepared on a workstation, test jobs may run locally, production runs move to the SWZ cluster or to HLRN, and analysis often comes back to a laptop or desktop environment. This section brings those pieces together so that researchers can choose the right environment for each part of the workflow.
Computing Resources
Researchers at TU Clausthal have access to a three-tier computing hierarchy:
Personal PCs and laptops -- suitable for development, testing, small-scale simulations, and post-processing/visualization
SWZ Rechencluster -- a shared compute cluster with 5 nodes (up to 64 cores and GPU accelerators per node) operated by the TU Clausthal Rechenzentrum and coordinated by the SWZ
National HPC (HLRN / NHR-Nord@Göttingen) -- TOP500 supercomputers "Emmy" and "Grete" for large-scale parallel simulations requiring thousands of cores or GPU acceleration
Software Tools
The primary software stack for MD simulations includes:
LAMMPS -- the main simulation engine for classical MD
Atomsk -- for building and manipulating atomic systems
OVITO -- for visualization and analysis of simulation results
Additional software available on the SWZ cluster includes Abaqus, Ansys, Mathematica, MatLab, Anaconda, OpenMPI, and Singularity.
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