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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Michael
Fechtelkord [michael.fechtelk...@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
_______________________________________________
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--
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.fechtelk...@ruhr-uni-bochum.de
Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/
fechtelkord/
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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.fechtelk...@ruhr-uni-bochum.de
Web
Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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