Dear Gromacs users I have following error when I do equilibration:
There is no domain decomposition for 4 nodes that is compatible with the given box and a minimum cell size of 0.8875 nm Change the number of nodes or mdrun option -rcon or -dds or your LINCS settings. I tried all suggestios in above error and Error page ogf Gromacs web site: 1) I changed -rcon and -dds and LINCS settings, but I have same fatal error, again. What is the optimum or the best values for -rcon and -dds and LINCS settings in this case (error)? 2) I used -nt 1, this time, I had not error, but I encountered: step 0Segmentation fault. ----------------------------------------------------------------------------------------------- My mdp file is as follows: title = CNT_H constraints = all-bonds constraint_algorithm = LINCS integrator = md dt = 0.001 ; ps nsteps = 30000 ; total : 30 ps . nstcomm = 1 nstxout = 500 nstxtcout = 500 nstvout = 500 nstfout = 0 nstlog = 500 nstenergy = 500 nstlist = 10 ns_type = grid rlist = 0.4 rcoulomb = 0.4 rvdw = 0.4 Tcoupl = V-rescale tc-grps = (NU HHM tau_t = 0.2 0.2 ref_t = 77 77 energygrps = (NU HHM Pcoupl = no compressibility = 4.5e-5 gen_vel = yes gen_temp = 100.0 gen_seed = 173529 pbc = xyz coulombtype = PME vdwtype = Cut-off fourierspacing = 0.12 ewald_rtol = 1e-5 freezegrps = (NU HHM freezedim = Y Y Y N N N ----------------------------------------------------------------------------- How to solve this issue? Any help will highly appreciated. -- 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.