[Wien] FFTW error in hybrid functional of Silicon

[Myungchul Jung]

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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