[CP2K-user] [CP2K:17366] Re: CPASSERT in CURRENT calculation for NMR

[Ronald Cohen]

I tried another large nonorthogonal system of similar chemistry and find 
the same thing The shifts are all printed as ****.

Ron


On Friday, July 22, 2022 at 3:19:16 PM UTC-4 Ronald Cohen wrote:

> Thanks! I changed the GAUGE and it now runs! However, the results are no 
> good!
>
> Shielding atom at atomic positions. # tensors printed    165               
>      
>      1O  O          2.390434       2.226322       0.031347
>  SIGMA from SOFT J
>   XX = **********  XY = **********  XZ = **********
>   YX = **********  YY = **********  YZ = **********
>   ZX = **********  ZY = **********  ZZ = **********
>  SIGMA from LOCAL J
>   XX = -5315.3694  XY = **********  XZ = **********
>   YX =    98.5820  YY = **********  YZ = **********
>   ZX =  1884.0679  ZY = **********  ZZ = **********
>  SIGMA TOTAL
>   XX = **********  XY = **********  XZ = **********
>   YX = **********  YY = **********  YZ = **********
>   ZX = **********  ZY = **********  ZZ = **********
>   ISOTROPY = ************  ANISOTROPY = ************
>
>
> Do you have any suggestions? I simply had changed to
> GAUGE R_AND_STEP_FUNCTION
>
> I let the system restart. Attached is the new out file.
>
> I also note that it did not try to go to the next step in the trajectory 
> with 
> MOTION
>    &MD
>      &REFTRAJ
>         FIRST_SNAPSHOT 1000
>         STRIDE 1000
>         TRAJ_FILE_NAME MD-pos.dcd
>         VARIABLE_VOLUME .TRUE.
>      &END REFTRAJ
>    &END MD
> &END MOTION
>
> Should that work with LINRES? There are no errors--it is like it didn't 
> read it. 
>
> Also how do I read the checksums in the NMR calculation?
>
> Thank you!
>
> Sincerely,
>
> Ron
>
>
>
>
> On Friday, July 22, 2022 at 10:32:18 AM UTC-4 Marcella Iannuzzi wrote:
>
>> Dear Ron Cohen
>>
>> The problem seems to be that for the GAUGE ATOM not-orthorhombic boxes 
>> are not accepted.
>> Unfortunately there is no earlier stop. I put this in the to-do list
>>
>> Kind regards
>> Marcella
>>
>> On Friday, July 22, 2022 at 3:59:03 PM UTC+2 reco... at gmail.com wrote:
>>
>>> I am trying to run a large supercell for nmr with the current 
>>> development CP2K and after many failures got the linear response to 
>>> converge. However, it dies from a bound error in qs_linres_current.F:1321 . 
>>> The last printout is:
>>>
>>> Inizialization of the NMR environment
>>>
>>> NMR| Shift gapw radius (a.u.) 1.133836E+02
>>> NMR| Shift factor (ppm) 6.601835E-03
>>> NMR| Shift factor gapw (ppm) 5.325134E+01
>>> NMR| Chi factor (SI) 1.972757E+01
>>> NMR| Conversion Chi (ppm/cgs) 6.022045E-02
>>> NMR| Conversion Chi to Shift 7.008891E-04
>>> NMR| Shielding tensor computed for 165 atoms
>>>
>>>
>>> *******************************************************************************
>>> * ___ *
>>> * / \ *
>>> * [ABORT] *
>>> * \___/ CPASSERT failed *
>>> * | *
>>> * O/| *
>>> * /| | *
>>> * / \ qs_linres_current.F:1321 *
>>>
>>> *******************************************************************************
>>>
>>>
>>> ===== Routine Calling Stack ===== 
>>>
>>> 5 calculate_jrho_resp
>>> 4 current_build_current
>>> 3 linres_calculation_low
>>> 2 linres_calculation
>>> 1 CP2K
>>>
>>> I attach my inputs and output. Thank you for any ideas or help. Is there 
>>> something I need to increase, or do I need to choose a different gauge?
>>>
>>> Sincerely,
>>>
>>> Ron Cohen
>>>
>>>

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