[CP2K:2619] Re: Weird forces

[Laino Teodoro]

Dear user,

mailing lists normally work in the opposite way. You provide  
EXTENSIVE information when reporting the problem (compiler, OS, MPI  
library, BLAS/LAPACK library, ScaLAPACK library, etc).

Best Regards,
Teo

On 11 Mar 2010, at 18:12, Kyle wrote:

> Dear experts,
>
> We still couldn't get it right although we have tried to compile in
> different ways.  Could you give us some more details on your platform
> (compiler, OS, MPI library, BLAS/LAPACK library, ScaLAPACK library
> etc.).  That'll be greatly appreciated.
>
> Thanks.
>
> Best regards,
> Kyle
>
>
>
> On Mar 2, 2:40 pm, Laino Teodoro <teodor... at gmail.com> wrote:
>> Dera Kyle,
>>
>> this is what I get with today executable:
>>
>>   ENERGY| Total FORCE_EVAL ( QMMM ) energy (a.u.):
>> -17.167829467231705
>>
>>         6
>>   FORCES| (a.u.)
>>    O        -0.0273600235        0.0000000005       -0.0192905160
>>    H         0.0055371466        0.0000000000        0.0300429372
>>    H         0.0252415319        0.0000000000       -0.0056232711
>>    O        -0.0109789207       -0.0000000000       -0.0187157708
>>    H        -0.0232318214        0.0000000000        0.0038225897
>>    H         0.0307346317        0.0000000000        0.0099562863
>>
>> Please check your compilation/installation.
>> Best Regards,
>> Teo
>>
>> On 2 Mar 2010, at 20:27, Kyle wrote:
>>
>>
>>
>>> Dear experts,
>>
>>> I'm a new user of cp2k and I'm trying to learn to use it starting  
>>> from
>>> regtests.  When I modified a regtest and printed out the forces,  
>>> they
>>> look weird to me.
>>> The system has 2 water molecules:  1 QM and 1 MM.  These two  
>>> molecules
>>> are on the same plane (y coordinates are 0).  I've turned off
>>> periodicity so that there shouldn't be any forces on y direction,  
>>> but
>>> in the output, I see forces like this:
>>
>>>        6
>>>  FORCES| (a.u.)
>>>   O         2.3480705473       -0.1758649026       -0.8433977677
>>>   H         0.0546465145        0.2126359382       -0.2627404736
>>>   H        -2.3771471785       -0.0367742437        1.1356514635
>>>   O         0.0034510142       -0.0004321212        0.0104995913
>>>   H        -0.0506123656        0.0004871507       -0.0429205567
>>>   H         0.0215013774        0.0001120302        0.0032855353
>>
>>> Is it wrong?  I've tried exactly the same calculation using an early
>>> executable (from 2008) and got this:
>>
>>>        6
>>>  FORCES| (a.u.)
>>>   O        -0.0273598561        0.0000000005       -0.0192903618
>>>   H         0.0055371483        0.0000000000        0.0300428993
>>>   H         0.0252415166        0.0000000000       -0.0056232623
>>>   O        -0.0109790737        0.0000000000       -0.0187158940
>>>   H        -0.0232318220        0.0000000000        0.0038225881
>>>   H         0.0307346315        0.0000000000        0.0099562861
>>
>>> These forces make much more sense to me, but why is there
>>> inconsistency between the two versions? I've uploaded input files in
>>> 2H2O.tgz.
>>
>>> Thanks a lot in advance,
>>
>>> Yours,
>>> Kyle
>>
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