Hi all I have a ran a simulation of 64 molecules in a cubic box with side 6 nm, using nose-hoover thermostat, parinello-rahman pressure coupling, and pme. Runnin the simulation in parallel is no problem (using 16 CPUs). However when I want to run an almost identical molecule using the exact same conditions as the previous case I get the following error (below), until eventual I reduce the number of CPUs to 4 and then everything is fine. I would however like to run the simulation using more processors if anyone can give me some advise. Note the following error is from the log file.
*Program mdrun, VERSION 4.0.7 Source code file: domdec.c, line: 5888 Fatal error: There is no domain decomposition for 13 nodes that is compatible with the given box and a minimum cell size of 1.25784 nm Change the number of nodes or mdrun option -rdd or -dds Look in the log file for details on the domain decomposition* -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
