[CP2K:3954] pw_grid_assign error

Dominik 'Rathann' Mierzejewski rat... at gmail.com
Thu Feb 28 23:48:53 CET 2013


Hello Juerg,

On Wednesday, 01 August 2012 at 10:36, hut... at pci.uzh.ch wrote:
> Thanks for the analysis.
> 
> Unfortunately, you cannot change the available radices for
> the FFTSG library.
> Using FFTW with extended lengths could be a solution.

Was this ever solved? I think I'm having the same issue:


 ===== Routine Calling Stack ===== 

            8 pw_grid_assign
            7 pw_grid_setup
            6 ewald_pw_init
            5 fist_init_subsys
            4 fist_init
            3 fist_create_force_env
            2 qmmm_create_force_env_low
            1 CP2K

 *************************************************************************
 *** 22:31:39 ERRORL2 in pw_grids:pw_grid_assign processor 1  err=-300 ***
 *** condition FAILED at line 1511                                     ***
 *************************************************************************

This is cp2k trunk, revision r12494 (latest).

Regards,
Dominik

> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Noam Bernstein 
> Sent by: cp... at googlegroups.com
> Date: 07/31/2012 02:55PM
> Subject: Re: [CP2K:3949] pw_grid_assign error
> 
> On Tue, Jul 31, 2012 at 7:37 AM, �<hut... at pci.uzh.ch> wrote:
> > Hi
> >
> > I have also to guess for this one. Could be an additional
> > constraint introduced by the QMMM solver that gets problematic
> > for parallel jobs.
> > Try
> > NGRIDS 1
> > or/and use FFTW. If the error still is there, we have
> > to take a closer look.
> 
> Actually, I've tracked down the problem. �I'd be happy to solve it, but I
> want to know how you want it solved. �Basically, my finest grid has
> a size of 200, and I have 4 grid levels. �That means 100, 50, and 25
> in addition. �The fftsg library, which is used to select grid sizes,
> includes radixes of 200, 100, and 25, but not 50. �But when the
> compatible grid size check happens (in pw_grid_find_n), it only checks
> the top and bottom levels, i.e. 200 and 25, which check out OK. �Then,
> when it gets around to making all the subgrids, pw_grid_init_setup fails
> because 50 isn't a valid size.
> 
> So, I can think of two things that should perhaps be done. �One is
> to add 50 to the fftsg list of valid radixes. �I don't understand enough
> about the fft algorithm to tell if this is acceptable. �Also, the code in
> pw_grid_find_n should check all the subgrids, not just the coarsest
> one. �Perhaps it should print a warning if one of the middle subgrids
> fails. �I'd be happy to code up both those changes, but I don't want to
> do something (e.g. change the list of radixes) that'd break the code.
> 
> �� � Noam
> 
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