[Wien] WIEN2k 12 fft_modules

[Gavin Abo]

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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