An Improved Algorithm for Simulating the Mechanical Behavior of Super Carbon Nanotubes

In this paper we present an extended and improved algorithm based on our previous work for simulating the mechanical behavior of super carbon nanotubes (SCNTs). On previously considered level 0 SCNTs the performance is improved by a factor higher than 2 when running in serial and a factor up to 4.4 when running in parallel on a 16 core SMP system. A new pre-processing step exploiting structural symmetry and an improved proximity-aware Matrix-Vector-Multiplication routine make this performance improvement possible while only consuming few additional memory. We also extend our symmetry considerations to SCNTs of order 1 and give an insight into the graph algebra based construction of these structures. Experimental results show that our new solver outperforms a compressed-row-storage based reference solver, on order 0 and 1 SCNTs, with and without deformations, while requiring only half the memory.