[Wien] wien2k help

[Laurence Marks]

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