# nwARGOS sea benchmark

## Molecular dynamics simulation of 13,824 SPC/E water molecules

Timings are given for a molecular dynamics simulation of 13,824 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 | IBM SP-2
--- | --- | --- | ---
| Rc=0.9 | Rc=0.9 | Rc=1.8
4 nodes | 15.117976 | 7.331969 | 52.237927
8 nodes | 7.169106 | 3.816244 | 27.631083
16 nodes | 3.472468 | 2.130735 | 13.496562
32 nodes | 1.782187 |  | 6.811522
64 nodes | 0.921344 | 1.007676 | 3.663068
128 nodes |  |  | 2.280681

Speedups relative to the 4 node timings

| KSR-2 | IBM SP-2
--- | --- | ---
| Rc=0.9 | Rc=0.9 | Rc=1.8
4 nodes | 4.0 | 4.0 | 4.0
8 nodes | 8.5 | 8.0 | 7.6
16 nodes | 17.4 | 14.5 | 15.5
32 nodes | 33.9 | 25.9 | 36.0
64 nodes | 65.6 | 30.1 | 57.1
128 nodes |  |  | 91.6