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. 2023 Jun 29;19(20):6859–6890. doi: 10.1021/acs.jctc.3c00347

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
a

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.