[Wien] Problems in the 1st step of the SCF cycle of mBj

[Gavin Abo]

I was able to reproduce the error with your files when the fftpack 
routine is used in Wien2k 12.1.  Ran a couple cycles, and the error did 
not appear when fftw3 was used instead.  So a possible solution may be 
to use the fftw3 library.

The fftw3 may be faster than the fftpack, so you probably want to use it 
anyway.  It should be easy to use the fftw3 on Debian. fftw3 might 
already be installed or I believe you can install it with:

*apt-get install libfftw3-dev*

Open the Makefile in a text editor:

*vi $WIENROOT/SRC_lapw0/Makefile*

Edit and save settings to use for sequential (non-mpi):

FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML *-DFFTW3* -traceback
R_LIBS = -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread 
-lmkl_core -openmp -lpthread*-lfftw3*

In $WIENROOT/SRC_lapw0:

*make
cp lapw0 ..
*
As described in section 11.1.1 of the Wien2k 12.1 userguide, the same 
can be done with lapw2.  Instructions for using the possible faster 
mkl-fftw3 for sequential (non-mpi) instead of the above described fftw3 
from a Debian repository is also given.

On 8/23/2012 8:06 AM, Luis Carlos Ogando Dacal wrote:
> Dear Wien2k users and developers,
>
>    I would like to report the same problem sent to the list by Dr. 
> Eitel Peltzer.
>    I am running WIEN2k_12.1 on a DELL Precision workstation with two 
> QuadCore Xeon processors and Debian Linux. It was compiled using 
> ifort 2011.3.174, icc and MKL. The compilation options were:
>
>  O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip 
> -DINTEL_VML -traceback
>  L   Linker Flags:            $(FOPT) 
> -L/opt/intel/composerxe-2011.3.174/mkl/lib/intel64 -pthread
>  P   Preprocessor flags       '-DParallel'
>  R   R_LIB (LAPACK+BLAS):     -lmkl_lapack95_lp64 -lmkl_intel_lp64 
> -lmkl_intel_thread -lmkl_core -openmp -lpthread
>
>    I have followed section 4.5.9 of the Users Guide and everything is 
> 0K until the change of indxc to 28 in case.in0 and 50 in case.in0_grr. 
> After this, the SCF cycle stops in the second lapw0 run with the 
> following error message:
>
> hup: Command not found.
>  LAPW0 END
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine  Line        Source
> lapw0              000000000040505E  c3fft_1_      119  fftpack_helpers.f
> lapw0              0000000000412D5B  fftpack_mp_c3fft_       397 
>  fft_modules.F
> lapw0              000000000047F4EC  vresp_      106  vresp.F
> lapw0              0000000000495769  xcpot3_       147  xcpot3.F
> lapw0              000000000045C064  MAIN__     1935  lapw0.F
> lapw0              0000000000403D6C  Unknown   Unknown  Unknown
> libc.so.6          00002B1096C82C8D  Unknown   Unknown  Unknown
> lapw0              0000000000403C69  Unknown   Unknown  Unknown
>
> >   stop error
>
>
>    I am sending the case.struct and case.in0 files as requested by 
> Prof. Blaha. I have also saved the previous PBE calculation and I can 
> send it if necessary (8.5 MB).
>    Thanks in advance,
>                           Luis Ogando
>
>
>
>
>
> 2012/8/23 <eitel at iflysib.unlp.edu.ar <mailto:eitel at iflysib.unlp.edu.ar>>
>
>     Dear Wien users,
>
>     I have had problems when I try to run the cycle mBJ, on in the
>     first iteration, the error is:
>
>      LAPW0 END
>     forrtl: severe (174): SIGSEGV, segmentation fault occurred
>     Image              PC                Routine            Line      
>      Source
>     lapw0              0000000000404F58  c3fft_1_    119
>      fftpack_helpers.f
>     lapw0              0000000000411EC1  fftpack_mp_c3fft_   397
>      fft_modules.F
>     lapw0              000000000047B3ED  vresp_    106  vresp.F
>     lapw0              00000000004913E8  xcpot3_   147  xcpot3.F
>     lapw0              00000000004582D9  MAIN__   1935  lapw0.F
>     lapw0              0000000000403CEC  Unknown Unknown  Unknown
>     libc.so.6          00002B57EE0B7EFF  Unknown Unknown  Unknown
>     lapw0              0000000000403BE9  Unknown Unknown  Unknown
>
>           stop error
>
>
>     can someone tell me what is the origin for this error?
>
>       Thanking in advance.
>
>       Eitel Peltzer
>
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