nwARGOS drop benchmark


Molecular dynamics simulation of 216 SPC/E water molecules

Timings are given for a molecular dynamics simulation of 216 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 0.294088
8 nodes 0.165577
16 nodes 0.101206
32 nodes 0.110004
64 nodes 0.181529


Speedups relative to the 4 node timings

KSR-2 IBM SP-2
4 nodes 4.0
8 nodes 7.1
16 nodes 11.6
32 nodes 10.7
64 nodes 6.5