> you can not use so many processors for such a small system in 3.3. In > 4.0 you will be able to do it.
Thanks for your response David. Is it possible to scale up the problem size so that I can run it on 16 or more processes ? If so, could you let me know what parameter I have to change to scale up ? (I am not too conversant with the molecular dynamics principles - so please forgive my ignorance). Or is there is some other input file which will work for 16 processes ? I am using cutoff.mdp as pasted below : title = dppc cpp = /lib/cpp integrator = md nsteps = 5000 nstlist = 5 nstxout = 0 nstvout = 0 nstxtcout = 0 nstlog = 0 dt = 0.004 constraints = all-bonds nstenergy = 0 ns_type = grid coulombtype = cut-off rlist = 0.9 rvdw = 1.4 rcoulomb = 1.4 tcoupl = berendsen tc_grps = protein cl- sol tau_t = 0.1 0.1 0.1 ref_t = 300 300 300 Pcoupl = no Thanks, Ganesh _______________________________________________ gmx-users mailing list [email protected] http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
