libxtc

libxtc accelerates reading of xtc-compressed molecular dynamics (MD) trajectory files to improve processing speed and storage efficiency for large biomolecular systems.

Key Features:

• Speed Optimization: In sequential mode, libxtc achieves up to 1.8× higher performance compared to xdrfile and 1.4× faster performance than tng.
• Parallel Processing Efficiency: In parallel mode, libxtc is approximately 3× faster than xdrfile and 1.3× faster than tng.
• Storage Efficiency: Uses the xtc format to require about 1.3× less disk space compared to data processed with the tng algorithm in its fastest reading mode.

Scientific Applications:

• Large biomolecular system analysis: Processing MD trajectories for systems of approximately 2 × 10^4 to 2 × 10^5 atoms and for long MD trajectories where computational speed and storage efficiency are critical.

Methodology:

Modified the xdrfile codebase to combine xdrfile's storage efficiency with enhanced reading speed.