Timing in seconds for MbCO + 3830 water molecules (14026 atoms), 1000 steps 12-14 A shift on Convex SPP-1000

Nodes             1          2         4          8     16

E ext 7884.3 3895.1 1960.1 996.5 547.7 E int 95.3 67.8 49.5 41.3 36.3 Wait 0.0 31.4 30.0 67.3 10.4 Comm 0.2 65.4 101.2 160.7 150.0 List 914.4 467.7 237.0 122.0 57.6 Integ 97.3 42.2 19.1 13.1 7.2 Total 8991.6 4569.6 2397.0 1400.8 809.2 Total(hours) 2.50 1.27 0.67 0.39 0.22 Eff 100.0% 98.4% 93.8% 80.2% 69.4% Speedup 1.0 2.0 3.8 6.4 11.1

E ext : External energy terms (electrostatics + Lenard-Jones) E int : Internal energy terms (bond, angle, dihedral) Wait : Load unbalance Comm : Communication time (Vector Distr. Global {Sum,Brdcst}) List : Nonbond list generation time Integ : Time needed to integrate equations of motion Total : Total elapsed time Eff : Efficiency = speedup divided by number of nodes Speedup: Time for N nodes divided by time for one node.

Comments

See Convex WWW pages for more details

Note

This is Charmm24 (Developmental Version 24f0 - October 29, 1994) so single node time is lower than in the case of HP-735 where timing is for Charmm23.