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 nm 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: 6775 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 SMA -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.