Table 3. Wall Times for an Acetone Molecule in a Water Cluster for the Two Different Update Schemesa.
update scheme | successive | simultaneous |
---|---|---|
T(40), min | 122.8 | 71.4 |
T(1), min | 369.6 | 586.2 |
speedup | 3.0 | 8.2 |
nFaT | 6 | 10 |
T(X) represents the computational wall time obtained using X CPU cores. nFaT gives the number of FaT iterations where it is necessary to reach convergence.