nwARGOS river benchmark


Molecular dynamics simulation of 5,832 SPC/E water molecules

Timings are given for a molecular dynamics simulation of 5,832 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 6.118019 3.023760
8 nodes 2.866662 1.664759
27 nodes 0.889270
72 nodes 0.408092


Speedups relative to the 4 node timings

KSR-2 IBM SP-2
4 nodes 4.0 4.0
8 nodes 8.5 7.3
27 nodes 27.5
72 nodes 60.0