Table 3.
Summary of ForceGen calculation speed using different hardware and core/thread combinations, with throughput calculated assuming molecule-level parallelism in the 36-core 1-thread scenario (36 simultaneous single-threaded jobs)
| Method | N cores | N threads | Median time (s) | Mean time (s) | N jobs | Molecules per hour | Molecules per day |
|---|---|---|---|---|---|---|---|
| FGen -pfastf | 36 | 36 | 0.30 | 0.62 | 1 | 5806 | – |
| FGen -pfastf | 4 | 8 | 0.52 | 0.93 | 1 | 3865 | – |
| FGen -pfastf | 36 | 1 | 0.59 | 1.35 | 36 | 96,000 | 2,304,000 |
| FGen -pscreen | 36 | 36 | 0.48 | 1.07 | 1 | 3364 | – |
| FGen -pscreen | 4 | 8 | 0.92 | 1.69 | 1 | 2133 | – |
| FGen -pscreen | 36 | 1 | 1.28 | 3.03 | 36 | 42,772 | 1,026,534 |
| FGen -pgeomf | 36 | 36 | 0.61 | 1.53 | 1 | 2352 | – |
| FGen -pgeomf | 4 | 8 | 1.24 | 2.61 | 1 | 1382 | – |
| FGen -pgeomf | 36 | 1 | 1.62 | 4.45 | 36 | 29,123 | 698,966 |
| FGen -pgeom | 36 | 36 | 0.88 | 2.89 | 1 | 1246 | – |
| FGen -pgeom | 4 | 8 | 2.00 | 6.32 | 1 | 570 | – |
| FGen -pgeom | 36 | 1 | 3.01 | 15.11 | 36 | 8577 | 205,850 |