[Wien] wien2k help

[Fecher, Gerhard]

I guess it is not needed to change the standard fortran behavior of integer, real, or complex etc
but one may like to tell the compiler to make code for 64 bit machines instead of 32 bit
Intel says
-m64      Tells the compiler to generate code for Intel® 64 architecture

Ciao
Gerhard



====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Laurence Marks [L-marks at northwestern.edu]
Gesendet: Mittwoch, 5. Juni 2013 15:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] wien2k help

To clarify, the guide from the Intel website is misleading and/or nonsense!

The switch -i8 makes the default size for integers 8 bytes (integer*8
or KIND=8) which will almost certainly break large parts of Wien2k
which uses "standard" Fortran where the default size of intergers is 4
bytes. (I rate it at a 1% chance that it will work.)

The flag -r8 makes the default size of reals 8 bytes which is what
Wien2k uses almost everywhere -- this may be the same as -pc80 (Intel
keeps changing its options). With a few exceptions all real variables
in Wien2k are double precision and -r8 will just catch a few constants
which have not been properly declared (technically minor bugs).

As Gavin said, you also should use lp64 not ilp64.

Last, but not least, I suggest changing -ip to -ipo1, add -O2, remove
-pad and add  -assu buff . The last one is very important and can lead
to a factor of 2 or more speed improvement on busy networks.

I also like to use -i-static -fminshared -xHost for the final
executables. I suggest that you look through the ifort man page to
understand what these options do, and experiment a bit.

On Wed, Jun 5, 2013 at 12:50 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> For 64 bit, I think you have to compile Wien2k with interface layer without
> "I" (i.e., LP64).
>
> On 6/4/2013 5:57 PM, Laurence Marks wrote:
>
> For certain change -i8 and replace it by -r8.
>
> ---------------------------
> 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
>
> On Jun 4, 2013 6:28 PM, "qinfang zhang" <qfangzhang at gmail.com> wrote:
>>
>> Dear Sir,
>>
>> I tried to install wien2k on my own cluster. My system is Debian wheezy,
>> amd64 and the version of Ifort is l_fcompxe_intel64_2013.4.183
>>
>> I always have this problem when using the latest ifort 64 bit.
>>
>> recpr.f(210): error #6285: There is no matching specific subroutine for
>> this generic subroutine call. [DOREALLOCATE]
>> call doreallocate(kzz, 3, nwav1)
>> -------------^
>> recpr.f(228): error #6285: There is no matching specific subroutine for
>> this generic subroutine call. [DOREALLOCATE]
>> call doreallocate(kzz, 3, nk)
>> -------------^
>> compilation aborted for recpr.f (code 1)
>>
>> If I use the same version 32 bit ifort, it is OK.
>>
>>
>>
>> The following is set as the guide from intel website.
>>
>> Current settings:
>> O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>> -traceback -i8 -I$(MKLROOT)/include/intel64/
>> ilp64 -I$(MKLROOT)/include
>> L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
>> P Preprocessor flags '-DParallel'
>> R R_LIB (LAPACK+BLAS): -L$(MKLROOT)/lib/intel64
>> $(MKLROOT)/lib/intel64/libmkl_blas95_ilp64.a
>> $(MKLROOT)/lib/intel64/libmkl_lapack95_ilp64.a -lmkl_intel_ilp64
>> -lmkl_sequential -lmkl_core -lpthread -lm
>>
>>
>> Best Regards,
>> qinfang
>>
>> --
>> Qinfang Zhang ( 张勤芳 )
>> Key Laboratory for Advanced Technology in Enviromental Protection of
>> Jiangsu Province
>> Yancheng Institue of Technology
>> No. 9  Yingbin  Avenue, Yancheng, Jiangsu, P.R. China
>> Email: qfangzhang at gmail.com ;  q.zhang at riken.jp
>> Tel:     0086-515-88298920  Mobile: 0086-15161992601
>
>



--
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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