标题: 求助使用超算GPU跑NPT提示Domain decomposition is only supported with constrain [打印本页] 作者Author: chaojichaoji 时间: 2024-3-10 20:43 标题: 求助使用超算GPU跑NPT提示Domain decomposition is only supported with constrain 求助各位老师，使用GPU跑如下两种混合有机分子体系时报错如下：
Changing nstlist from 10 to 100, rlist from 1 to 1
Update groups can not be used for this system because there are three or more consecutively coupled constraints
Update task can not run on the GPU, because the following condition(s) were not satisfied:
Domain decomposition is only supported with constraints when update groups are used. This means constraining all bonds is not supported, except for small molecules, and box sizes close to half the pair-list cutoff are not supported.