[CP2K:3949] pw_grid_assign error

[Yue]

Hello Juerg,

I have tried FFTW with NGRIDS=1 but it still keeps failing at 
pw_grid_assign step. Can you suggest more possible solutions? For your 
convenient, I attached my input, topology, psf and pdb files here. Thank 
you!

Best,
Yue



On Wednesday, August 1, 2012 1:36:24 AM UTC-7, jgh 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. 
>
> regards 
>
> Juerg 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Physical Chemistry Institute   FAX   : ++41 44 635 6838 
> University of Zurich               E-mail:  hut... at pci.uzh.ch 
> Winterthurerstrasse 190 
> CH-8057 Zurich, Switzerland 
> --------------------------------------------------------------- 
>
> -----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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