[Wien] LAPW0 -- again
Peter Blaha
peter.blaha at tuwien.ac.at
Thu Jul 10 21:11:19 CEST 2025
No, the line in atom_write.f is not correct.
write(51,2022) lmmax(ia+1)
It would fail for a one-atom cell and is wrong when the number of LM
values for the second atom is not the largest of all.
Instead, use:
write(51,2022) ncom1
ncom1 is set in init.F to the maximum LM values of all atoms.
------------------------------
It is probably a stacksize problem in lapw0.
If lmmaxx is not present in case.clmsum, lmmaxx=ncom (set to 261 in
param.inc). Presumably this is too large and breaks something for omp in
ifx, since this lmaxx is used to allocate large arrays.
As you have tested, small lmmax values seem to work. However, for low
symmetry this lmmax value could reach 49 (49 LM combinations up to L=6,
i.e. 7*7) or even 121 (if you manually increase the LM-list in case.in2
up to L=10 (11*11)).
Could you just set lmmaxx=121 in case.clmsum and run lapw0 to check if
it still runs. If it fails, please try 49 instead.
Thanks for all your debugging. I do not have ifx installed yet .....
Am 10.07.2025 um 16:03 schrieb Michael Fechtelkord:
> I added two lines in/atom_write.f /in /SRC_dstart/ and commented one
> line (changes in bold):
>
>
>
> if (ia.eq.1) then
> ! if(myid .eq. 0)then
> write(51,1970) iscf
> write(51,78) title,lattic,aa,bb,cc,jrj(1)
> *# write(51,77)
> write(51,2022) lmmax(ia+1)*
> ! end if
> end if
> ! if(myid .eq. 0)then
> write(51,1990) ia
> write(51,2771) lmmax(ia)
>
> do lm1=1,lmmax(ia)
>
> write(51,2011) lm(1,lm1,ia),lm(2,lm1,ia)
> write(51,2021) ( rholm(j,lm1), j=1,jrj(ia) )
> write(51,2031)
> !enddo
> enddo
> write(51,2033)
> ! end if
> !
> 77 format(1x,9(f9.7))
> 78 format(1x,a20,a4,3f10.6,i5)
> 1970 format(3x,' TOTAL CHARGE DENSITY GENERATED ', &
> 'BY',i3,'. ITERATION (NORM: CLM=CLM*R*R)')
> 1980 format(3x)
> 2771 format(3x,'NUMBER OF LM',I3//)
> * 2022 FORMAT(1x,'LM-max:'1x,I3)*
>
>
> Maybe the experts can quickly check, if I did all correctly .. Thanks in
> advance!
>
> Am 10.07.2025 um 12:44 schrieb Fecher, Gerhard:
>> Fine that it works also for other cases
>>
>> you have to check in atom_write.f of dstart
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Physics
>> Johannes Gutenberg - University
>> 55099 Mainz
>> ________________________________________
>> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Michael Fechtelkord [Michael.Fechtelkord at ruhr-uni-bochum.de]
>> Gesendet: Donnerstag, 10. Juli 2025 12:29
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] LAPW0 -- again
>>
>> Hello Gerhard,
>>
>>
>> I just tried your solution on my MgF2 case. lapw0 runs here without any
>> problems when I insert LM-MAX into the initial case.clmsum
>>
>> TOTAL CHARGE DENSITY GENERATED BY 0. ITERATION (NORM:
>> CLM=CLM*R*R)
>> MgF2 P 8.736207 8.736207 5.767446 781
>>
>> ATOMNUMBER = 1
>> NUMBER OF LM 10
>>
>>
>> CLM(R) FOR L 0 M= 0
>>
>> ...
>>
>> adding
>>
>> LM-max: 16
>>
>> in the third line makes lapw0 run, even with omp_num_threads larger than 1
>>
>> TOTAL CHARGE DENSITY GENERATED BY 0. ITERATION (NORM:
>> CLM=CLM*R*R)
>> MgF2 P 8.736207 8.736207 5.767446 781
>> LM-max: 16
>> ATOMNUMBER = 1
>> NUMBER OF LM 10
>>
>>
>> CLM(R) FOR L 0 M= 0
>>
>> ....
>>
>> It should be easy to add that line by dstart in the initial *.clmsum.
>>
>>
>> Best regards,
>>
>> Michael
>>
>>
>> Am 10.07.2025 um 11:54 schrieb Fecher, Gerhard:
>>> Dear all,
>>> I am curious how lapw0 should know in which cycle it is,
>>> there must be a difference between the first and all other cycles,
>>> that means something is not or not completely initialised in the 1st cycle.
>>> There are not too many files to be inspected that are used by lapw0 as input,
>>> case.clsum contains in the first line the number of the iteration, which is "0." in the first cycle and "1." after the first cycle, and so on .....
>>>
>>> However, there is another difference:
>>> after dstart, the third line of case.clmsum is empty
>>> TOTAL CHARGE DENSITY GENERATED BY 0. ITERATION
>>> Li a_exp B 6.632941 6.632941 6.632941 781
>>>
>>> ATOMNUMBER = 1
>>> NUMBER OF LM 5
>>> ...
>>>
>>> whereas after the first cycle it is, in my simple test case
>>> TOTAL CHARGE DENSITY GENERATED BY 1. ITERATION
>>> Li a_exp B 6.632941 6.632941 6.632941 781
>>> LM-max: 5
>>> ATOMNUMBER = 1
>>> NUMBER OF LM 5
>>> ...
>>>
>>> Now, when I insert ' LM-max: 5' into the empty line of a fresh case.clmsum after dstart, then lapw0 runs without problem altready in the first cycle.
>>> The line with LM-max is also missing after dstart in the case.clmup/dn files of spin polarised cakculations, but there it seems that it doesn't matter .
>>>
>>> Solution, if the missing line is the cause for the segmentation faults (maybe through wrong array size by allocation):
>>> 1) dstart writes the LM-max line with the correct value into case.clmsum
>>> or
>>> 2) lapw0 needs to be inspected in more detail:
>>> lmmax ix used for various allocations, maybe that is the reason why something goes wrong if the empty input line is interpreted wrong
>>> check in lapw0 line 336 ff (and the format lines)
>>> ! READ SCFDATA UNTIL BOTTOM AND INCREASE CYCLENUMBER BY ONE
>>> if(myid.eq.0) then
>>> READ(8,2044) ISCF
>>> read(8,2043) lmmaxx
>>> endif
>>> #ifdef Parallel
>>> call MPI_Bcast(iscf,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
>>> call MPI_Bcast(lmmaxx,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
>>> #endif
>>> ISCF=ISCF+1
>>> if(lmmaxx.eq.0) lmmaxx=ncom
>>> IF(ISCF.GT.999) ISCF=1
>>> ...
>>> (note: ncom=261 from params.inc)
>>>
>>> It might also be that trying to read an integer from the empty third line causes also later some other problems with the input, which was not a problem with ifort or gfortran but appears in ifx
>>>
>>> (It is not known that the old comments about the OMP problems in lapw0 whether they appeared only in the 1st or also in other cycles,
>>> however from the comments in lapw0.F and the changes file in SRC_lapw0 from 2021, it seems to be not just a problem of ifx)
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>>> "I think the problem, to be quite honest with you,
>>> is that you have never actually known what the question is."
>>>
>>> ====================================
>>> Dr. Gerhard H. Fecher
>>> Institut of Physics
>>> Johannes Gutenberg - University
>>> 55099 Mainz
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> --
>> Dr. Michael Fechtelkord
>>
>> Institut für Geologie, Mineralogie und Geophysik
>> Ruhr-Universität Bochum
>> Universitätsstr. 150
>> D-44780 Bochum
>>
>> Phone: +49 (234) 32-24380
>> Fax: +49 (234) 32-04380
>> Email:Michael.Fechtelkord at ruhr-uni-bochum.de
>> Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/
>> fechtelkord/
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> Dr. Michael Fechtelkord
>
> Institut für Geologie, Mineralogie und Geophysik
> Ruhr-Universität Bochum
> Universitätsstr. 150
> D-44780 Bochum
>
> Phone: +49 (234) 32-24380
> Fax: +49 (234) 32-04380
> Email:Michael.Fechtelkord at ruhr-uni-bochum.de
> Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------
More information about the Wien
mailing list