[CP2K:1398] Re: EMAX_SPLINE too small

[Laino Teodoro]

Salah,

please find in attachment the output file obtained exactly from your  
input file.
It is running smoothly until 1000 steps.

Check your compilation.. compiler.. mpi... libraries.. whatever..  
there must be something wrong
in your executable..

Teo
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On 2 Oct 2008, at 16:10, salah wrote:

>
> 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
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