CPU和GPU如下
12th Gen Intel(R) Core(TM) i7-12700K
NVIDIA Corporation GA106 [GeForce RTX 3060 Lite Hash Rate].
当时的输出：
1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 20 OpenMP threads
starting mdrun 'LYSOZYME in water'
50000 steps, 100.0 ps.
Writing final coordinates.
Core t (s) Wall t (s) (%)
Time: 2526.897 126.345 2000.0
(ns/day) (hour/ns)
Performance: 68.386 0.351