performance
some performance numbers, to give an idea
1.cellulose fiber
target: 60558 atoms
q-vectors: 4000000
averaging: none
frames: 1
runtime: 1150 s = ca. 20min
processors: 320 (viper)
= 76 milliseconds / (q-vector * 50k atoms * cpu * frame)
2. cellulose fiber
target: 60558 atoms
q-vectors: 100
averaging: cylinder (z-axis), multipole (lmax=30)
frames: 50
runtime: 108 s = ca 2min
processors: 320 (viper)
= 5.7 seconds / (q-vector * 50k atoms * cpu * frame)
