QM/MM grid generation error

Noam Bernstein no... at bollweevil.gdbg.org
Mon Jul 30 16:59:45 CEST 2012


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
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