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

[Luis Carlos Ogando Dacal]

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>

> 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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