EMAX_SPLINE too small

[salah]

sorry for the file embedding. There is no option to attach files
directly to the message so I put them in the "files" part of the forum
(run3.inp & 1.xyz).
I'm running a parallel version of cp2k (updated this morning via cvs)
using 8 procs. (altix - ia64).
The error happens around 500 steps (till 300 is fine for me as well) .
The DISTRIBUTION_TYPE is at the top of the input file (check
run3.inp).

I'm looking forward for your answer.

Cheers

salah


On 2 oct, 15:57, Laino Teodoro <teodor... at gmail.com> wrote:
> Salah,
>
> it would be highly appreciated if you would attach the files instead
> of embedding them in the message..
> This will save few seconds per day to  people that may want to help
> you..  (keep in mind that if you want an answer,
> since if you'llget an answer you will get it for free..)
>
> anyway..
> I tried to run your input file and it is working for me.. I did 300
> steps with no errors.
> both in serial and in parallel (4 procs).
>
> Please report the exact conditions of your execution!
> SERIAL?
> PARALLEL? HOW MANY PROCS?
>
> where did you add the keyword DISTRIBUTION_TYPE? can you show us?
> switching to distribution REPLICATED should anyway solve your problem.
> If not you may have a problem with your compiler and or mpi.
>
> and more important.. are you using an updated CP2K version???
>
> Teo
>
> On 2 Oct 2008, at 15:42, salah wrote:
>
> > Hi,
> > I changed the forcefield completely and things are working now, I
> > guess there was something wrong with those parameters !!!!
> > anyway, I used another set of parameters and I got this:
>
> > #################################
> > *
> >  *** ERROR in rs_pw_transfer_distributed 0032 0027 0045 0001 0001
> > 0008       ***
> >  ***  -0.0000000000001705       0.0000000000000568
> > 0.0000000000002274  ***
> >  *
>
> >  *** Please report this bug... quick workaround: use
> > DISTRIBUTION_TYPE  ***
> >  ***
> > REPLICATED                                                         ***
>
> >  ===== Routine Calling Stack =====
>
> >             7 rs_pw_transfer_RS2PW_10
> >             6 rs_pw_transfer
> >             5 spme_evaluate
> >             4 fist_force_control
> >             3 velocity_verlet
> >             2 qs_mol_dyn_low
> >             1 CP2K
> > #######################################
>
> > I've tried to workaround as advised in the output message but the
> > result is the same.
> > any hint ?????
>
> > thanks in advance
>
> > salah