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
|
|