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 |  |