nwARGOS ocean benchmark


Molecular dynamics simulation of 27,000 SPC/E water molecules

Timings are given for a molecular dynamics simulation of 27,000 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
Rc=0.9 Rc=0.9
4 nodes 15.035754
8 nodes 7.290162
20 nodes 2.717282
32 nodes 2.766097
50 nodes 1.472683
125 nodes 1.107691


Speedups relative to the 4 node timings

KSR-2 IBM SP-2
Rc=0.9 Rc=0.9
4 nodes 4.0
8 nodes 8.3
20 nodes 22.1
32 nodes 21.7
50 nodes 40.8
125 nodes 54.3