标题: 请教：关于GROMACS的计算耗时 [打印本页] 作者Author: yihanxu 时间: 2019-3-14 07:30 标题: 请教：关于GROMACS的计算耗时 老师好，您在MD班里给过一个信息：if use Intel 16 core to run a job with 20,000 atoms, 2 fs each step, it can finish 50 ns/day. 但是一样的条件下，我们学校的cluster好像达不到50 ns/day. 我和学校计算中心的管理员说了，我们想请教您：Where did you get the information about 50ns/day for 20,000 atoms? We'd like to have a look at the discussion, if there is one, and see if there is any information about the build or inputs that achieves this kind of performance.
非常感谢！