[Wien] WIEN2k 12 fft_modules
محمد ارشد فرحان
arshadfarhan at gmail.com
Mon Jul 30 03:54:27 CEST 2012
Dear Prof. Lawrance & Gavin-Abo,
i've not tested the latest version of Wien2k but, let me mention one more
place where real*4 are used that is in the creation of case.klist_band.
for any complicated coordinate in the k-path (mainly in monoclinic systems)
by using Xcrysden, the multiplier goes shooting high and coordinate value
exceeds real*4 consequently printing ****** in places of k-point
coordinates in case.klist_band file.
the XcrySden developers claim it to be on part of Wien2k where it insists
on real value but restricts it to 4 digits.
if possible, please also look into it and of-course suggest me a solution
as i'm quite not a linux guy.
regards,
On Mon, Jul 30, 2012 at 5:54 AM, Laurence Marks <L-marks at northwestern.edu>wrote:
> Almost certainly it is trickier than this. I expect that -O1 is
> truncating relevant variables to real*4 which is leading to problems.
> With -O2 the compiler may well be not bothering to truncate and, at
> the end of the space allocated for the variable, by luck the correct
> values are present. This is luck; the same type of bug can in other
> cases lead to segmentation violations when code gets overwritten.
>
> N.B., I think there are only two places where real*4 variables are
> used, in parts of aim and for storage of the Hamiltonian in lapw1.
> Everything else should be real*8.
>
> On Sun, Jul 29, 2012 at 3:05 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> > I didn't use -r8. However, you are right. The scf cycle works
> > correctly if I use "-O1 -r8".
> >
> > So the higher optimizations -O2 and -O3 must be invoking the use of -r8,
> > whereas -O0 and -O1 should be using the default -r4.
> >
> > On 7/29/2012 1:40 PM, Laurence Marks wrote:
> >> I have not tested, but it looks like you are probably right. There may
> >> be other cases where variables are not explicitly defined to be 8
> >> bytes which are normally hidden by the use of "-r8". Did you use -r8?
> >>
> >> On Sun, Jul 29, 2012 at 1:57 PM, Gavin Abo <gsabo at crimson.ua.edu>
> wrote:
> >>> Dear Prof. Blaha,
> >>>
> >>> Thanks, the scf cycle runs correctly using -O2 or -O3 with the new
> >>> files for the "fftpack" routines. However, the scf cycle of the TiC
> >>> example does not converge with -O1 (in the lapw0 makefile) with wrong
> >>> values in TiC.output0 such as the plane wave contribution. I don't
> >>> know whether the problem is reproducible on another system.
> >>>
> >>> It seems to be due to "IMPLICIT REAL*8 (A-H,O-Z)" not being in the
> >>> PIMACH function at the end of the fortran file fftpack_helpers.f.
> >>> This line is in the function in the old file zfft3d.F.
> >>>
> >>> Kind Regards,
> >>>
> >>> Gavin
> >>>
> >>> On Thu, Jul 26, 2012 at 1:42 AM, Peter Blaha
> >>> <pblaha at theochem.tuwien.ac.at> wrote:
> >>>> Thank's for the report.
> >>>>
> >>>> The problem concerns lapw0, when compiled in sequential mode WITHOUT
> >>>> -DFFTW2 or -DFFTW3
> >>>> in the Makefile (i.e. using the old "fftpack" routines instead of
> the new
> >>>> and faster fftw library).
> >>>>
> >>>> The fix suggested in the mail below does not work. Instead, you have
> to
> >>>> replace the 3 attached
> >>>> subroutines and recompile. (eramps.f, fft_modules.F fftpack_helpers.f)
> >>>>
> >>>> A corrected version is on the web.
> >>>>
> >>>> PB
> >>>>
> >>>>
> >>>> Am 25.07.2012 23:21, schrieb Gavin Abo:
> >>>>> Dear Prof. Blaha,
> >>>>>
> >>>>> When I run the TiC example with WIEN2k 12 "without" k-point or mpi
> >>>>> parallelization, the program stops in lapw2 with the error shown
> below.
> >>>>> Here lapw2 cannot read the TiC.energy
> >>>>> file, because it is missing data in it as lapw0 gives bad output
> such as a
> >>>>> Density Integral with the value NaN in TiC.output0.
> >>>>>
> >>>>> The problem seems to be related to the new fft module.
> >>>>>
> >>>>> If lines 536-538 and 612-614 in SRC_lapw0/fft_modules.F:
> >>>>>
> >>>>> N2 = N+N
> >>>>> DO 117 I=1,N2
> >>>>> C(I) = CH(I)
> >>>>>
> >>>>> are both changed to:
> >>>>>
> >>>>> DO 117 I=1,N
> >>>>> C(I) = CH(I)
> >>>>>
> >>>>> Then, the error goes way. On my system, N was the number 64. The
> array C
> >>>>> had a size of 64, such that the loop is indexing outside the array
> (N2 =
> >>>>> 128).
> >>>>>
> >>>>> In Wien2k 11, TiC.output0 had:
> >>>>>
> >>>>> PLANE WAVE CONTRIBUTION -0.235589
> >>>>> :DEN : DENSITY INTEGRAL = -754.35311720 (Ry)
> >>>>>
> >>>>> In Wien2k 12 with both changes made in fft_modules.F, TiC.output0
> had:
> >>>>>
> >>>>> PLANE WAVE CONTRIBUTION -0.049778
> >>>>> :DEN : DENSITY INTEGRAL = -753.97972930 (Ry)
> >>>>>
> >>>>> The density integral value is about the same, but the plane wave
> >>>>> contribution value may be significantly different. So I'm not
> completely
> >>>>> sure if my change is correct.
> >>>>> Therefore, please let me know if a different change is needed.
> >>>>>
> >>>>> Thanks,
> >>>>>
> >>>>> Gavin
> >>>>>
> >>>>> forrtl: severe (59): list-directed I/O syntax error, unit 30, file
> >>>>> /home/gavin/wien/wiendata/TiC/TiC.energy
> >>>>> Image PC Routine Line Source
> >>>>> lapw2 000000000053676A Unknown Unknown Unknown
> >>>>> lapw2 0000000000535266 Unknown Unknown Unknown
> >>>>> lapw2 00000000004DFA30 Unknown Unknown Unknown
> >>>>> lapw2 000000000049BDEF Unknown Unknown Unknown
> >>>>> lapw2 000000000049B2F7 Unknown Unknown Unknown
> >>>>> lapw2 00000000004C10B3 Unknown Unknown Unknown
> >>>>> lapw2 0000000000437F93 fermi_tetra_ 516 fermi_tmp_.F
> >>>>> lapw2 0000000000437423 fermi_ 111 fermi_tmp_.F
> >>>>> lapw2 00000000004721BA MAIN__ 278 lapw2_tmp_.F
> >>>>> lapw2 0000000000403C9C Unknown Unknown Unknown
> >>>>> libc.so.6 00002B3BE2AF5C8D Unknown Unknown Unknown
> >>>>> lapw2 0000000000403B99 Unknown Unknown Unknown
> >>>>>
> >>>> --
> >>>>
> >>>> P.Blaha
> >>>>
> --------------------------------------------------------------------------
> >>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> >>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> >>>> Email: blaha at theochem.tuwien.ac.at WWW:
> >>>> http://info.tuwien.ac.at/theochem/
> >>>>
> --------------------------------------------------------------------------
> >>>>
> >>> _______________________________________________
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> >>
> >>
> >
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>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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>
--
*محمد ارشد فرحان*
Dept of Chemistry,
Pohang Univ of Sci & Tech
Pohang, Republic of Korea
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