[CP2K:2619] Re: Weird forces
Laino Teodoro
teodor... at gmail.com
Thu Mar 11 17:20:28 UTC 2010
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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