Parallel performance of molecular dynamics trajectory analysis

Mathematics

• Molecular Dynamics 100%
• Message Passing Interface 73%
• Trajectory 57%
• Performance 43%
• Scaling 35%
• Communication Cost 16%
• High Performance Computing 16%
• Molecular Dynamics Simulation 16%
• Python 15%
• Scaling Behavior 14%
• Workload 13%
• Parallelization 12%
• Libraries 11%
• Resources 9%
• Extremes 9%
• Engineering 8%
• Output 7%
• Simulation 6%
• Vertex of a graph 5%
• Parallel File System 1%

Engineering & Materials Science

• Molecular dynamics 82%
• Trajectories 50%
• Message passing 44%
• Supercomputers 11%
• Computer simulation 5%
• Communication 5%
• Costs 3%