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. 2022 Mar 30;62(7):1691–1711. doi: 10.1021/acs.jcim.2c00044

Table 11. Free Energy Benchmarks on GPU Instancesa.

3.3.2.

a

As in Table 10, but now for GROMACS 2021 using one GPU per simulation. The single-GPU performance on p4d.24xl was derived by running 8 identical benchmarks, each using one GPU and 1/8th of the hardware threads, in a multi-simulation.