Fatal erron in mdrun

User discussions
1

GROMACS version:
GROMACS modification: Yes/No
Here post your question
Fatal error:

There is no domain decomposition for 16 ranks that is compatible with the
given box and a minimum cell size of 4.00963 nm
Change the number of ranks or mdrun option -rdd or -dds
Look in the log file for details on the domain decomposition

2

help me solve this error please

3

Have you tried reducing the number of ranks? The problem is that your simulation box is too small to be split into 16 parts to be ran over 16 ranks.

You can read more about in the user guide: Getting good performance from mdrun - GROMACS 2024.5 documentation

4

can you please tell me the command for it

5

It’s not a separate command, you just need to set correct mdrun flag. You can read more in the GROMACS documentation: Getting good performance from mdrun - GROMACS 2024.5 documentation