[Pw_forum] Invalid memory reference with GIPAW and USPPs

[Sean A. Fischer, Contractor]

init_igk was indeed missing from PW/src/read_file.f90
After applying the patch you supplied, all calculations are now working.

Thank you for your help.

Best,
Sean
---
Sean A. Fischer, PhD
Contractor, Code 6189 
Theoretical Chemistry Section
Naval Research Laboratory
Office: (202) 404-0582

> On Jun 21, 2016, at 8:15 AM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> 
> It works with the development version of QE. Try this:
> $ grep init_igk PW/src/read_file.f90
> If nothing is found, try to apply the attached patch
> 
> Paolo
> 
> On Mon, Jun 20, 2016 at 9:19 PM, Sean A. Fischer, Contractor
> <sean.fischer.ctr at nrl.navy.mil> wrote:
>> That is the code around line 68 in PW/src/gen_us_dj.f90
>> From my run, iig had a value of 1110073208 for ig and ik equal to 1.
>> So it appears igk_k may not be getting properly initialized.
>> 
>> ---
>> Sean A. Fischer, PhD
>> Contractor, Code 6189
>> Theoretical Chemistry Section
>> Naval Research Laboratory
>> Office: (202) 404-0582
>> 
>> On Jun 20, 2016, at 2:38 PM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>> 
>> Uhm ... Does PW/src/gen_us_dj.f90 around line 68 look like this?
>> do ig = 1, npw
>>    iig = igk_k(ig,ik)
>>    gk (1,ig) = xk (1, ik) + g(1, iig)
>> If so, print the value of "iig". Does it look suspicious?
>> 
>> Paolo
>> 
>> On Mon, Jun 20, 2016 at 7:25 PM, Sean A. Fischer, Contractor
>> <sean.fischer.ctr at nrl.navy.mil> wrote:
>> 
>> Dear all,
>> 
>> I have not been successful in getting the NMR benzene example with USPPs to
>> run. The NCPP version runs without issue, and the SCF portion of the USPP
>> version also runs without issue. The GIPAW calculation always crashes and
>> reports an invalid memory reference:
>> 
>> Backtrace for this error:
>> #0  0x2B8DCFF10467
>> #1  0x2B8DCFF10AAE
>> #2  0x2B8DD0BBE64F
>> #3  0x47ACD0 in gen_us_dj_ at gen_us_dj.f90:68
>> #4  0x42BFC0 in paramagnetic_correction_aug_ at nmr_routines.f90:323
>> #5  0x41A58E in suscept_crystal_inner_qzero at suscept_crystal.f90:470
>> #6  0x4030D7 in gipaw_main at gipaw_main.f90:157
>> 
>> I am working with QE v5.4.0 and the latest svn version of GIPAW (checked out
>> June 20, 2016), and the error even occurs when I build a serial version with
>> all QE-internal libraries (FFT, blas, lapack). My compiler is gfortran
>> v4.8.5. I unfortunately don’t have access to a different compiler right now
>> to check if the error is compiler dependent. Any assistance on this problem
>> would be greatly appreciated.
>> 
>> Best,
>> Sean
>> ---
>> Sean A. Fischer, PhD
>> Contractor, Code 6189
>> Theoretical Chemistry Section
>> Naval Research Laboratory
>> Office: (202) 404-0582
>> 
>> 
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>> 
>> 
>> 
>> 
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> 
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>> 
>> 
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> 
> 
> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> <diffs>_______________________________________________
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