nwARGOS sea benchmark


Molecular dynamics simulation of 13,824 SPC/E water molecules

Timings are given for a molecular dynamics simulation of 13,824 SPC/E water molecules subject to periodic boundary conditions, in the NVT ensemble. These timings were obtained from simulations of 1000 steps, and reflect the wall-clock time of a single molecular dynamics step. The setup time and time for periodic recording of coordinates and velocities is not included.

KSR-2 IBM SP-2 IBM SP-2
Rc=0.9 Rc=0.9 Rc=1.8
4 nodes 15.117976 7.331969 52.237927
8 nodes 7.169106 3.816244 27.631083
16 nodes 3.472468 2.130735 13.496562
32 nodes 1.782187 6.811522
64 nodes 0.921344 1.007676 3.663068
128 nodes 2.280681


Speedups relative to the 4 node timings

KSR-2 IBM SP-2
Rc=0.9 Rc=0.9 Rc=1.8
4 nodes 4.0 4.0 4.0
8 nodes 8.5 8.0 7.6
16 nodes 17.4 14.5 15.5
32 nodes 33.9 25.9 36.0
64 nodes 65.6 30.1 57.1
128 nodes 91.6