Oops.. I have to take the last thing back. The 4096 & 8192 H2O test cases crashed. This is with the latest & greatest version of CP2K. <div class="gmail_quote">On Fri, Feb 29, 2008 at 3:23 PM, Nichols A. Romero <<a href="mailto:naro...@gmail.com">naro...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi, We are working on a very large system size ~ 4000 atoms. It is finite system and there is about 20 Bohr of vacuum on all sides. (Probably overkill). I think the error that I am receiving has to do with the parallel distribution of the data. Would the distribution algorithm fail if there is too much vacuum perhaps? Here is the error message. BTW, we seem to be able to run the 4096 & 8196 test cases. Extrapolation method: initial_guess * *** ERROR in pack_matrix almost there *** * *** Matrix block not found *** -- Nichols A. Romero, Ph.D. DoD User Productivity Enhancement and Technology Transfer (PET) Group High Performance Technologies, Inc. Reston, VA 443-567-8328 (C) 410-278-2692 (O) </blockquote></div> -- Nichols A. Romero, Ph.D. DoD User Productivity Enhancement and Technology Transfer (PET) Group High Performance Technologies, Inc. Reston, VA 443-567-8328 (C) 410-278-2692 (O)