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 |