[CP2K:2438] Re: Pure semiempirical calculation

[Laino Teodoro]

Nothing sure yet. The only thing I can suggest you is to keep an eye  
on the CVS.
Regards,
Teo

On 3 Dec 2009, at 01:00, shihao wrote:

> Dear Teo,
>
> Thanks a lot for your prompt reply.  Do you have any idea on when the
> fully periodic version may come out?
>
> Regards,
> Shihao
>
>
> On Dec 2, 6:51 pm, Laino Teodoro <teodor... at gmail.com> wrote:
>> Dear Shihao,
>>
>> your input file is using a cutoff interaction for the coulomb/
>> exchange terms of the semi-empirical hamiltonians: this is the source
>> of the non-conserved total energy and of the increased temperature.
>>
>> A fully periodic version (with long-range terms for coulomb
>> interactions) is still not yet working.
>> Regards,
>> Teo
>>
>> On 3 Dec 2009, at 00:45, shihao wrote:
>>
>>> Dear all,
>>
>>> I'm trying to run semiempirical calculations using CP2K.  The system
>>> has 250 water molecules and uses PBC and NVT ensemble (298.15K).  I
>>> did test runs for only a few time steps and found that the conserved
>>> quantity is not well conserved and the temperature keeps increasing
>>> rapidly (goes up to 2000K).  The input file is attached. Does anyone
>>> have any ideas on what the problem is?  Any help will be  
>>> appreciated.
>>
>>> Thanks
>>> Shihao
>>
>>> &GLOBAL
>>>   PROGRAM_NAME                 CP2K
>>>   PROJECT_NAME                 wt_bk_01
>>>   RUN_TYPE                     MD
>>>   SEED                         1000
>>>   PREFERRED_FFT_LIBRARY        FFTW
>>>   PRINT_LEVEL                  LOW
>>>   SAVE_MEM
>>> &END GLOBAL
>>
>>> &MOTION
>>>   &MD
>>>     ENSEMBLE                   NVT
>>>     STEPS                      2000
>>>     TIMESTEP                   0.50
>>>     TEMPERATURE                298.15
>>>     &THERMOSTAT
>>>       TYPE                     NOSE
>>>       REGION                   GLOBAL
>>>       &NOSE
>>>         LENGTH                 3
>>>         YOSHIDA                3
>>>         TIMECON                100
>>>         MTS                    2
>>>       &END NOSE
>>>       @INCLUDE run_cp2k.tr1
>>>     &END THERMOSTAT
>>>     &THERMAL_REGION
>>>       @INCLUDE run_cp2k.tr2
>>>       &PRINT
>>>         &TEMPERATURE
>>>           &EACH
>>>             MD                 20
>>>           &END EACH
>>>         &END TEMPERATURE
>>>       &END PRINT
>>>     &END THERMAL_REGION
>>>     &PRINT
>>>       &ENERGY
>>>         &EACH
>>>           MD                   20
>>>         &END EACH
>>>       &END ENERGY
>>>     &END PRINT
>>>   &END MD
>>
>>>   &PRINT
>>>     &RESTART
>>>       &EACH
>>>         MD                     20
>>>       &END EACH
>>>     &END RESTART
>>>     &RESTART_HISTORY           OFF
>>>     &END RESTART_HISTORY
>>
>>>     &TRAJECTORY                SILENT
>>>       FORMAT                   DCD
>>>       &EACH
>>>         MD                     20
>>>       &END EACH
>>>     &END TRAJECTORY
>>>     &VELOCITIES                OFF
>>>     &END VELOCITIES
>>>     &FORCES                    OFF
>>>     &END FORCES
>>>   &END PRINT
>>> &END MOTION
>>
>>> &FORCE_EVAL
>>>   &DFT
>>>     &SCF
>>>       SCF_GUESS                ATOMIC
>>>       EPS_SCF                  1.0E-6
>>>       MAX_SCF                  50
>>>       &OUTER_SCF
>>>         EPS_SCF                1.0E-6
>>>         MAX_SCF                10
>>>       &END OUTER_SCF
>>>       &OT
>>>         PRECONDITIONER         NONE
>>>         MINIMIZER              DIIS
>>>         N_DIIS                 7
>>>       &END OT
>>>       &PRINT
>>>         &RESTART
>>>           &EACH
>>>             MD                 20
>>>           &END EACH
>>>         &END RESTART
>>>         &RESTART_HISTORY       OFF
>>>         &END RESTART_HISTORY
>>>       &END PRINT
>>>     &END SCF
>>
>>>     &QS
>>>       METHOD                   AM1
>>>       EPS_DEFAULT              1.0E-12
>>>       EXTRAPOLATION            PS
>>>       EXTRAPOLATION_ORDER      3
>>>       &SE
>>>       &END SE
>>>     &END QS
>>>     &MGRID
>>>       COMMENSURATE
>>>       CUTOFF                   280
>>>     &END MGRID
>>>     &POISSON
>>>       POISSON_SOLVER           PERIODIC
>>>       PERIODIC                 XYZ
>>>     &END POISSON
>>
>>>     &PRINT
>>>       &E_DENSITY_CUBE
>>>         &EACH
>>>           MD                   20
>>>         &END EACH
>>>       &END E_DENSITY_CUBE
>>>     &END PRINT
>>>   &END DFT
>>
>>>   &SUBSYS
>>>     &CELL
>>>       ABC                      19.574 19.574 19.574
>>>       PERIODIC                 XYZ
>>>     &END CELL
>>>     &TOPOLOGY
>>>       COORDINATE               PDB
>>>       COORD_FILE_NAME          ./run_cp2k.pdb
>>>       PARA_RES                 T
>>>     &END TOPOLOGY
>>>     &KIND                          O
>>>     &END KIND
>>>     &KIND                          H
>>>     &END KIND
>>>   &END SUBSYS
>>> &END FORCE_EVAL
>>
>>> --
>>
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To post to this group, send email to cp... at googlegroups.com.
>>> To unsubscribe from this group, send email to cp2k
>>> +unsub... at googlegroups.com.
>>> For more options, visit this group athttp://groups.google.com/
>>> group/cp2k?hl=en.
>
> --
>
> You received this message because you are subscribed to the Google  
> Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k 
> +unsub... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/ 
> group/cp2k?hl=en.
>
>