求助使用超算GPU跑NPT提示Domain decomposition is only supported with constrain

chaojichaoji

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.


附件是计算用到的各个文件。
出现错误可能是什么原因呢？谢谢各位前辈！！

sobereva

不用constraints = hbonds（但此时应当用1 fs步长），或者mdrun加上-update cpu，或者按你另一个帖子http://bbs.keinsci.com/thread-43715-1-1.html的做法处理

snljty2

没记错的话，只有一块GPU，不要用thread-MPI并行，应该用全OpenMP并行，删掉-ntmpi 4。如果还有更多CPU核心可以用，可以尝试加点儿，以及考虑一下内核绑定。