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

Gavin Abo gsabo at crimson.ua.edu
Fri Aug 24 01:19:11 CEST 2012

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:

     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:

     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.
>> 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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