<div dir="ltr"><div>Dear Tran,</div><div><br></div><div>I really thanks for your comment.</div><div><br></div><div><br></div><div>First, below is the compile options of Wien2k.</div><div><br></div><div>######################################################################################################</div>
<div><br></div><div>Specify a system: <b>I</b> Linux (Intel ifort compiler (12.0 and later) + mkl)</div><div>
<br></div><div>Specify compilers:</div><div>f90 compiler? Your compiler: <b>ifort</b></div><div>C compiler? Your compiler: <b>icc</b></div><div><br></div><div>Specify compiler options:</div><div> O Compiler options: <b>-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</b></div>
<div> L Linker Flags: <b>$(FOPT) -L/opt/intel/mkl/lib/intel64 -pthread -L/opt/mpi/intel-12.1/openmpi-1.6.3/lib -L/opt/fftw/2.1.5/intel/double/lib -L/usr/lib64</b></div><div> P Preprocessor flags <b>'-DParallel'</b></div>
<div> R R_LIB (LAPACK+BLAS): <b>-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lfftw -lpthread</b></div><div>>>></div><div>>>> Changes for WIEN2k_13</div><div>>>></div>
<div> O Compiler options: <b>-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -I/opt/intel/mkl/include -I/opt/mpi/intel-12.1/openmpi-1.6.3/include</b></div><div> F FFTW options: <b>-DFFTW2 -I/opt/fftw/2.1.5/intel/double/include</b></div>
<div> L Linker Flags: <b>$(FOPT) -L/opt/intel/mkl/lib/intel64 -pthread -L/opt/mpi/intel-12.1/openmpi-1.6.3/lib -L/usr/lib64</b></div><div> P Preprocessor flags <b>'-DParallel'</b></div><div> R R_LIB (LAPACK+BLAS): <b>-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread</b></div>
<div> FL FFTW_LIBS: <b>-lfftw_mpi -lfftw -L/opt/fftw/2.1.5/intel/double/lib</b></div><div><br></div><div>Configure parallel execution:</div><div>Shared Memory Architecture? (y/N): <b>y</b></div><div>Do you know/need a command to bind your jobs to specific nodes ?: <b>N</b></div>
<div>Do you have MPI, Scalapack and FFTW installed and intend to run finegrained parallel?: <b>y</b></div><div>Your compiler: <b>mpif90</b></div><div>Please specify whether you want to use FFTW3 (default) or FFTW2 (FFTW3 / FFTW2): <b>FFTW2</b></div>
<div>Please specify the ROOT-path of your FFTW installation (like /opt/fftw3): <b>/opt/fftw/2.1.5/intel/double</b></div><div>is this correct? enter Y (default) or n: <b>Y</b></div><div><br></div><div> RP RP_LIB(SCALAPACK+PBLAS): <b>-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)</b></div>
<div> FP FPOPT(par.comp.options): <b>-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</b></div>
<div> MP MPIRUN commando : <b>mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</b></div><div>>>></div><div>>>> Changes for WIEN2k_13</div><div>>>></div><div> RP RP_LIB(SCALAPACK+PBLAS): <b>-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)</b></div>
<div> FP FPOPT(par.comp.options): <b>-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</b></div><div> MP MPIRUN commando : <b>mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</b></div>
<div><br></div><div>(Re-)Dimension parameters: <b>Q</b></div><div><br></div><div>Compile programs: <b>A</b></div><div><br></div><div>Please enter the full path of the perl program: <b>/usr/bin/perl</b></div><div><br></div>
<div><br></div><div>######################################################################################################</div><div style="margin:20px 0px 30px;padding:0px;font-family:dotum;font-size:12px"><strong>
<br></strong></div><div style="margin:20px 0px 30px;padding:0px;font-family:dotum;font-size:12px"><font color="#000000" face="굴림" size="3">
</font><p align="left" style="background:white;margin:0cm 0cm 10pt;text-align:left;line-height:normal;vertical-align:middle"><span lang="EN-US" style="color:rgb(34,34,34);font-family:"dotum","serif";font-size:9pt">Second, as
your suggestion, I checked the Hybrid functional calculation of
silicon after recompiling Wien2k_v13.</span></p><font color="#000000" face="굴림" size="3">
</font><p align="left" style="background:white;margin:0cm 0cm 10pt;text-align:left;line-height:normal;vertical-align:middle"><span lang="EN-US" style="color:rgb(34,34,34);font-family:"dotum","serif";font-size:9pt">Then, I met
another error message.</span></p><font color="#000000" face="굴림" size="3">
</font><p align="left" style="background:white;margin:0cm 0cm 10pt;text-align:left;line-height:normal;vertical-align:middle"><span lang="EN-US" style="color:rgb(34,34,34);font-family:"dotum","serif";font-size:9pt">It is
below.</span></p><font color="#000000" face="굴림" size="3">
</font><p align="left" style="background:white;margin:0cm 0cm 10pt;text-align:left;line-height:normal;vertical-align:middle"><span lang="EN-US" style="color:rgb(34,34,34);font-family:"dotum","serif";font-size:9pt"> </span></p>
<font color="#000000" face="굴림" size="3">
</font><p align="left" style="background:white;margin:0cm 0cm 10pt;text-align:left;line-height:normal;vertical-align:middle"><span lang="EN-US" style="color:rgb(34,34,34);font-family:"dotum","serif";font-size:9pt">/opt/WIEN2k_13_1/runsp_lapw
-hf<br>
LAPW0 END<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPW1 END<br>
forrtl: severe (193): Run-Time Check Failure. The variable 'f7splt_$IPIP' is
being used without being defined<br>
Image
PC
Routine Line
Source <br>
lapw2
00000000006050CA
Unknown
Unknown Unknown<br>
lapw2
0000000000603BC6
Unknown
Unknown Unknown<br>
lapw2
00000000005B2C60
Unknown
Unknown Unknown<br>
lapw2
000000000056CDDF
Unknown
Unknown Unknown<br>
lapw2
000000000056DCB8
Unknown
Unknown Unknown<br>
lapw2
00000000004797BE
f7splt_
53 f7splt.f<br>
lapw2
000000000045A068
csplit_
78 csplit.f<br>
lapw2
00000000004E43BD
l2main_
1313 l2main_tmp_.F<br>
lapw2
000000000050A3F1
MAIN__
605 lapw2_tmp_.F<br>
lapw2
00000000004057FC
Unknown
Unknown Unknown<br>
libc.so.6 000000313321ECDD
Unknown
Unknown Unknown<br>
lapw2
00000000004056F9
Unknown
Unknown Unknown</span></p><font color="#000000" face="굴림" size="3">
</font><p style="margin:0cm 0cm 10pt"><span lang="EN-US"><font color="#000000" face="맑은 고딕"> </font></span></p><font color="#000000" face="굴림" size="3">
</font></div><div>Thanks for your attention, again.</div><div><br></div><div>Myung-Chul</div><div><br></div><div><strong><font face="dotum"><br></font></strong></div><div style="margin:20px 0px 30px;padding:0px;font-family:dotum;font-size:12px">
<strong><br> </strong></div></div>