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. Author manuscript; available in PMC: 2024 Feb 6.
Published in final edited form as: J Phys Chem B. 2023 Dec 28;128(1):109–116. doi: 10.1021/acs.jpcb.3c06662

Table 2.

The speed of simulating Satellite Tobacco Mosaic Virus (1,067,095 atoms) on one to four NVIDIA A100 GPUs connected by NVLink. All benchmarks use the CUDA platform, Langevin dynamics, a 4 fs time step, and constraints on the lengths of bonds involving hydrogen.

GPUs Speed (ns/day)
1 32.3
2 51.5
3 61.6
4 70.9