Hi, I havent looked at the full system yet. But I had a similar problem while starting out with QM/MM, I increased the planewave cutoff from 280 to 700/800 and it worked. Though you have to test the system thoroughly for PW cutoffs QM box size etc before starting the actual simulation. Another thing, if you have cp2k v2.1.397 or higher, cp2k can read forcefield parameters from prmtop file. you'll save a lot of typing :) Hope this helps, -chandan <div class="gmail_quote">On Mon, Jul 30, 2012 at 4:59 PM, Noam Bernstein <<a href="mailto:no...@bollweevil.gdbg.org" target="_blank">no...@bollweevil.gdbg.org</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi - I'm trying to run various sized QM/MM regions (and corresponding different QM cells), and for some I get the following error: ************************************************************************ *** 10:20:17 ERRORL2 in pw_grid_info:pw_grid_init_setup processor 0 *** *** err=-300 condition FAILED at line 63 *** ************************************************************************ ===== Routine Calling Stack ===== 9 pw_grid_setup 8 pw_env_rebuild 7 pw_env_create 6 qs_env_rebuild_pw_env 5 qs_env_setup 4 qs_init_subsys 3 quickstep_create_force_env 2 qmmm_create_force_env_low 1 CP2K CP2K| condition FAILED at line 63 CP2K| Abnormal program termination, stopped by process number 0 I've attached the input files - they're moderately big systems, but don't take long to fail. Does anyone have any suggestions about what in the grid generation is failing, and whether there's a systematic way to fix it (as opposed to just tweaking the QM cell by hand)? thanks, Noam -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div> -- ....for afterwards a man finds pleasure in his pains, when he has suffered long and wandered far. -Homer