# 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