[Wien] FFTW error in hybrid functional of Silicon

[Peter Blaha]

I guess this was on the mailing list before:

In WIEN2k_13 you have to add a line:

        ipip=max(ilo(3),1)

at the beginning of f7splt.f

Regards

On 07/25/2014 04:15 AM, Myungchul Jung wrote:
> Dear Tran,
>
> I really thanks for your comment.
>
>
> First, below is the compile options of Wien2k.
>
> ######################################################################################################
>
> Specify a system: *I*    Linux (Intel ifort compiler (12.0 and later) + mkl)
>
> Specify compilers:
> f90 compiler? Your compiler: *ifort*
> C compiler? Your compiler: *icc*
>
> Specify compiler options:
>   O   Compiler options: *-FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -DFFTW2 -traceback -I/opt/intel/mkl/include
> -I/opt/fftw/2.1.5/intel/double/include
> -I/opt/mpi/intel-12.1/openmpi-1.6.3/include*
>   L   Linker Flags: *$(FOPT) -L/opt/intel/mkl/lib/intel64 -pthread
> -L/opt/mpi/intel-12.1/openmpi-1.6.3/lib
> -L/opt/fftw/2.1.5/intel/double/lib -L/usr/lib64*
>   P   Preprocessor flags *'-DParallel'*
>   R   R_LIB (LAPACK+BLAS): *-lmkl_lapack95_lp64 -lmkl_intel_lp64
> -lmkl_intel_thread -lmkl_core -openmp -lfftw -lpthread*
>  >>>
>  >>> Changes for WIEN2k_13
>  >>>
>   O   Compiler options: *-FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -I/opt/intel/mkl/include
> -I/opt/mpi/intel-12.1/openmpi-1.6.3/include*
>   F   FFTW options: *-DFFTW2 -I/opt/fftw/2.1.5/intel/double/include*
>   L   Linker Flags: *$(FOPT) -L/opt/intel/mkl/lib/intel64 -pthread
> -L/opt/mpi/intel-12.1/openmpi-1.6.3/lib -L/usr/lib64*
>   P   Preprocessor flags *'-DParallel'*
>   R   R_LIB (LAPACK+BLAS): *-lmkl_lapack95_lp64 -lmkl_intel_lp64
> -lmkl_intel_thread -lmkl_core -openmp -lpthread*
>   FL  FFTW_LIBS: *-lfftw_mpi -lfftw -L/opt/fftw/2.1.5/intel/double/lib*
>
> Configure parallel execution:
> Shared Memory Architecture? (y/N): *y*
> Do you know/need a command to bind your jobs to specific nodes ?: *N*
> Do you have MPI, Scalapack and FFTW installed and intend to run
> finegrained parallel?: *y*
> Your compiler: *mpif90*
> Please specify whether you want to use FFTW3 (default) or FFTW2  (FFTW3
> / FFTW2): *FFTW2*
> Please specify the ROOT-path of your FFTW installation (like
> /opt/fftw3): */opt/fftw/2.1.5/intel/double*
> is this correct? enter Y (default) or n: *Y*
>
>   RP  RP_LIB(SCALAPACK+PBLAS): *-L/opt/intel/mkl/lib/intel64
> -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64
> -L/opt/fftw/2.1.5/intel/double/lib -lfftw_mpi
> -L/opt/mpi/intel-12.1/openmpi-1.6.3/lib -lmpi $(R_LIBS)*
>   FP  FPOPT(par.comp.options): *-FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -DFFTW2 -traceback -I/opt/intel/mkl/include
> -I/opt/fftw/2.1.5/intel/double/include
> -I/opt/mpi/intel-12.1/openmpi-1.6.3/include*
>   MP  MPIRUN commando        : *mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_*
>  >>>
>  >>> Changes for WIEN2k_13
>  >>>
>   RP  RP_LIB(SCALAPACK+PBLAS): *-L/opt/intel/mkl/lib/intel64
> -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64
> -L/opt/mpi/intel-12.1/openmpi-1.6.3/lib -lmpi $(R_LIBS)*
>   FP  FPOPT(par.comp.options): *-FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -I/opt/intel/mkl/include
> -I/opt/mpi/intel-12.1/openmpi-1.6.3/include*
>   MP  MPIRUN commando        : *mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_*
>
> (Re-)Dimension parameters: *Q*
>
> Compile programs: *A*
>
> Please enter the full path of the perl program: */usr/bin/perl*
>
>
> ######################################################################################################
> *
> *
>
> Second, as your suggestion, I checked the Hybrid functional calculation
> of silicon after recompiling Wien2k_v13.
>
> Then, I met another error message.
>
> It is below.
>
> /opt/WIEN2k_13_1/runsp_lapw -hf
>   LAPW0 END
>   LAPW0 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
> forrtl: severe (193): Run-Time Check Failure. The variable
> 'f7splt_$IPIP' is being used without being defined
> Image PC Routine            Line Source
> lapw2 00000000006050CA Unknown Unknown  Unknown
> lapw2 0000000000603BC6 Unknown Unknown  Unknown
> lapw2 00000000005B2C60 Unknown Unknown  Unknown
> lapw2 000000000056CDDF Unknown Unknown  Unknown
> lapw2 000000000056DCB8 Unknown Unknown  Unknown
> lapw2 00000000004797BE f7splt_ 53  f7splt.f
> lapw2 000000000045A068 csplit_ 78  csplit.f
> lapw2 00000000004E43BD l2main_ 1313  l2main_tmp_.F
> lapw2 000000000050A3F1 MAIN__ 605  lapw2_tmp_.F
> lapw2 00000000004057FC Unknown Unknown  Unknown
> libc.so.6          000000313321ECDD Unknown Unknown  Unknown
> lapw2 00000000004056F9 Unknown Unknown  Unknown
>
> Thanks for your attention, again.
>
> Myung-Chul
>
> *
> *
> *
> *
>
>
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>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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