[gmx-users] domain decomposition error

Musharaf Ali skmali786 at gmail.com
Tue Oct 27 08:02:11 CET 2015

Dear users
During energy minimization for IL-water system in a box size of 4.7x4.7x9.4
with432 BMIMTF2N and 3519 water molecules, the following error is written
in the md.log file.

Initializing Domain Decomposition on 144 nodes
Dynamic load balancing: no
Will sort the charge groups at every domain (re)decomposition
Initial maximum inter charge-group distances:
    two-body bonded interactions: 9.371 nm, LJ-14, atoms 622 624
  multi-body bonded interactions: 9.371 nm, Angle, atoms 620 622
Minimum cell size due to bonded interactions: 10.308 nm
Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.218 nm
Estimated maximum distance required for P-LINCS: 0.218 nm
Guess for relative PME load: 0.15
Will use 120 particle-particle and 24 PME only nodes
This is a guess, check the performance at the end of the log file
Using 24 separate PME nodes, as guessed by mdrun
Optimizing the DD grid for 120 cells with a minimum initial size of 10.308
The maximum allowed number of cells is: X 0 Y 0 Z 0

Program mdrun_mpi_d, VERSION 4.6.1
Source code file: /root/GROMACS-GPU/gromacs-4.6.1/src/mdlib/domdec.c, line:

Fatal error:
There is no domain decomposition for 120 nodes that is compatible with the
given box and a minimum cell size of 10.3078 nm
Change the number of nodes or mdrun option -rdd
Look in the log file for details on the domain decomposition
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Could you please suggest how to get rid off it.

Thanks in advance


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