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

[Laurence Marks]

Can you change everything to complex*16 ? It makes sense to do everything
with double precision, I would be concerned with the accuracy of complex*8
as well as mixing precisions.

---------------------------
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 Aug 23, 2012 6:19 PM, "Gavin Abo" <gsabo at crimson.ua.edu> wrote:

>  The situational problem with the fftpack routine might be due to some
> inconsistency in the array usage.  Maybe Prof. Blaha can provide or confirm
> whether the fix below works properly.
>
> Lines 392-294 in SRC_lapw0/fft_modules.F:
>
>     real(kind=8) :: DWORK(:)
>     complex(kind=8) :: CWORK(:)
>     complex(kind=8) :: C(LDC1,LDC2,N3,2)
>
> Lines 21-22 in SRC_lapw0/vresp.F:
>
>     DOUBLE PRECISION   DWORK(:)
>     COMPLEX*16               CWORK(:)
>
> It runs without error with the following changes.
>
> Lines 392-293 in SRC_lapw0/fft_modules.F:
>
>     real(kind=8)         DWORK(*)
>     complex(kind=8) CWORK(*)
>
>   "complex(kind=8) C(LDC1,LDC2,N3,2)" needed too??
>
> Lines 21-22 in SRC_lapw0/vresp.F:
>
>     DOUBLE PRECISION   DWORK(*)
>     COMPLEX*16               CWORK(*)
>
> as the subroutine in SRC_lapw0/fftpack_helpers.f has "DWORK(*)"
>
> On 8/23/2012 12:58 PM, Gavin Abo wrote:
>
> 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
>
>
>
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