Table 5. Timings for MDGX or PMEMD on a single processor.
Routine | Conservative | Aggressive | |||
---|---|---|---|---|---|
SPME | MLE | PMEMD | SPME | MLE | |
Bonded Interactions | 5.8 | 5.9 | 4.6 | 5.8 | 5.8 |
ΔE(dir), Pair List | 7.7 | 7.9 | 31.3 | 7.7 | 7.8 |
ΔE(dir), Interactions | 383.9 | 383.6 | 216.7 | 323.8 | 323.9 |
ΔE(dir), Total | 391.6 | 391.6 | 248.0 | 331.5 | 331.7 |
ΔE(rec), B-Splines | 14.3 | 14.4 | 2.6 | 14.2 | 14.3 |
ΔE(rec), Particle → Mesh | 16.2 | 16.4 | 6.0 | 15.9 | 16.1 |
ΔE(rec), Convolution a | 2.4 | 1.2 | 11.6 | 1.7 | 0.8 |
ΔE(rec), FFT | 17.3 | 22.6 | 28.4 | 9.1 | 11.8 |
ΔE(rec), Mesh → Particle | 22.5 | 22.6 | 11.1 | 22.2 | 22.3 |
Mesh ⇋ Mesh b | 42.1 | 29.0 | |||
ΔE(rec), Total | 72.8 | 119.3 | 59.8 | 63.1 | 94.2 |
Total Wall Time | 473.1 | 522.5 | 316.1 | 405.9 | 435.6 |
Multiplication of the charge mesh and reciprocal space pair potential in Fourier space
Interpolation between different levels of MLE mesh