[CP2K:3943] QM/MM grid generation error

chandan patel chan... at gmail.com
Mon Jul 30 17:14:01 CEST 2012


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

On Mon, Jul 30, 2012 at 4:59 PM, Noam Bernstein
<no... at bollweevil.gdbg.org>wrote:

> 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 cp... at googlegroups.com.
> To unsubscribe from this group, send email to
> cp2k+uns... at googlegroups.com.
> For more options, visit this group at
> http://groups.google.com/group/cp2k?hl=en.
>
>


-- 
....for afterwards a man finds pleasure in his pains,
when he has suffered long and wandered far.
                       -Homer
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20120730/39a8301f/attachment.html>


More information about the CP2K-user mailing list