[CP2K-user] [CP2K:17357] Re: CPASSERT in CURRENT calculation for NMR

[Ronald Cohen]

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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