[Wien] WIEN2k 12 fft_modules

[Laurence Marks]

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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-- 
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