nwARGOS bucket benchmark


Molecular dynamics simulation of 1,728 SPC/E water molecules

Timings are given for a molecular dynamics simulation of 1,728 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
4 nodes 1.695529
8 nodes 0.835476
16 nodes 0.448117
32 nodes 0.275099
64 nodes 0.203467


Speedups relative to the 4 node timings

KSR-2 IBM SP-2
4 nodes 4.0
8 nodes 8.1
16 nodes 15.1
32 nodes 24.7
64 nodes 33.3