An MCF output engine using StormRT is now available for the LAMMPS molecular dynamics code. The MCF format enables reduced storage of particle trajectories using real-time data compression. The MCF files can be used to detect temporal features such as stable structures and transition events.
StormRT was originally developed to provide compressed storage of molecular dynamics trajectories in long-time molecular dynamics simulations for research performed at the Ohio State University. The technique, designated Real-Time Multi-Resolution Analysis (RTMRA), employed a real-time Haar wavelet transform using an O(n) algorithm suitable for simulations running on high-performance computing platforms. The capability of StormRT was extended to provide real-time temporal feature detection during simulations. Using redundant-staggered transforms, stable particle structures and transition events could be detected over multiple time-scales with good reliability and confirmed using more costly structural minimization techniques. The feature detection capability required a modified transform, designated Real-Time Redundant-Stagger Multi-Resolution Analysis (RTRSMRA) in order to remove the "detection blind spot" of a standard haar transform. StormRT evolved into a C++ class library providing engines for performing RTMRA and RTRSMRA suitable for integration with the output engines of simulation codes. StormRT was developed by David A. Richie.
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StormRT is licensed under the GNU Library General Public License version 3 (LGPLv3).