# 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 |