[CP2K-user] [CP2K:17376] Re: CPASSERT in CURRENT calculation for NMR

[Ronald Cohen]

By the way, the regtests for nmr pass, but I do not see any with 
non-orthogonal lattices.
Ron


On Sunday, July 24, 2022 at 9:53:18 PM UTC-4 Ronald Cohen wrote:

> 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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