# 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 |