Table 4 Simulation times obtainable in [ns/day] and time required per atom per step in [microseconds] for varying number of atoms and computational resources
From: Learning local equivariant representations for large-scale atomistic dynamics
Material | Number of atoms | Number of GPUs | Speed in ns/day | Microseconds/(atom ⋅ step) |
|---|---|---|---|---|
Li3PO4 | 192 | 1 | 32.391 | 27.785 |
Li3PO4 | 421,824 | 1 | 0.518 | 0.552 |
Li3PO4 | 421,824 | 2 | 1.006 | 0.284 |
Li3PO4 | 421,824 | 4 | 1.994 | 0.143 |
Li3PO4 | 421,824 | 8 | 3.810 | 0.075 |
Li3PO4 | 421,824 | 16 | 6.974 | 0.041 |
Li3PO4 | 421,824 | 32 | 11.530 | 0.025 |
Li3PO4 | 421,824 | 64 | 15.515 | 0.018 |
Li3PO4 | 50,331,648 | 128 | 0.274 | 0.013 |
Ag | 71 | 1 | 90.190 | 67.463 |
Ag | 1,022,400 | 1 | 1.461 | 0.289 |
Ag | 1,022,400 | 2 | 2.648 | 0.160 |
Ag | 1,022,400 | 4 | 5.319 | 0.079 |
Ag | 1,022,400 | 8 | 10.180 | 0.042 |
Ag | 1,022,400 | 16 | 18.812 | 0.022 |
Ag | 1,022,400 | 32 | 28.156 | 0.015 |
Ag | 1,022,400 | 64 | 43.438 | 0.010 |
Ag | 1,022,400 | 128 | 49.395 | 0.009 |
Ag | 100,640,512 | 128 | 1.539 | 0.003 |
