1
“There is no domain decomposition for n ranks that is compatible with the given box and a minimum cell size of x nm”
解决方案
a. gmx 版本: 添加 -ntmpi 1
b. gmx_mpi 版本:修改 mpirun -np x(x == lambda 数目)
原因可参考:
http://bbs.keinsci.com/thread-30581-1-1.html
https://manual.gromacs.org/current/user-guide/mdrun-performance.html