Problems exists in printing cube file in a QMMM simulation

[Tianshu Jiang in Beijing]

Hi, Matt.

The &DFT subsection located under the &FORCE_EVAL subsection. But not under 
the &QMMM subsection or &QM subsection.

&FORCE_EVAL
  METHOD QMMM
@INCLUDE ${ROOT}/Files/force_eval_mm.inc
@INCLUDE ${ROOT}/Files/force_eval_qm.inc
  &QMMM
      &CELL

The DFT settings is included in force_eval_qm.inc.
The total steps of MD I set is 2000 steps

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 2000

But there is no any file with a cube postfix in the current directory. 
So where could be the problem?



在 2017年12月7日星期四 UTC+8上午12:52:57，Matt W写道：
>
> Are you running DFT as the QM part?
> Have you run for 1000 steps?
>
> Matt
>
> On Wednesday, December 6, 2017 at 12:12:18 PM UTC, Tianshu Jiang in 
> Beijing wrote:
>>
>>  Hi everyone,
>>
>> I want to print the cube file according to the following settings in a 
>> QMMM simulation.  
>>   &PRINT
>>         &MO_CUBES
>>             NHOMO 1
>>             NLUMO 1
>>             WRITE_CUBE .TRUE.
>>             &EACH
>>                 MD 1000
>>             &END
>>         &END MO_CUBES
>>     &END PRINT
>>   &END DFT
>>
>> Because it is QMMM simulation, the &FORCE_EVAL subsection consists of two 
>> parts: QM part and MM part.
>> I print the *cube file in the &DFT settings.
>> But there is no such *.cube file in the current directory.
>> So, where is the problem ?
>>
>> Thanks for your reply !
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171206/1d02876e/attachment.htm>