<p dir="ltr">Several issues:</p>
<p dir="ltr">a) Check the mpif90 command and see if it uses ifort. If it uses something else you can have problems.<br>
b) Check if your fftw was compiled using icc. There can be issues there.<br>
c) Check the blacs you are using with the Intel link advisor <br>
<a href="https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor">https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor</a> . Normally one uses a different version for openmpi.</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Jul 11, 2015 01:16, "Imran Khan" <<a href="mailto:imrankhanswati80@gmail.com">imrankhanswati80@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr"><span style="color:rgb(0,0,0);font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6000003814697px">Dear Prof. Blaha, </span><font color="#000000"><i><span style="font-family:courier,'courier new',monospace;font-size:14px;line-height:19.6000003814697px">Lau</span></i><span style="font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6000003814697px">rence
Marks, and </span><span style="font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6000003814697px;background-color:rgb(244,245,245)">Gavin Abo,</span></font>
<div><font color="#000000"><span style="font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6000003814697px;background-color:rgb(244,245,245)">Thanks for your valuable suggestions, Currently I am working with your suggestions
and I will let you inform if the problem is solved.</span></font></div>
<div><font color="#000000"><span style="font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6000003814697px;background-color:rgb(244,245,245)">For Prof. Laurence Marks:</span></font></div>
<div><font color="#000000"><span style="font-family:courier,'courier new',monospace;font-size:14px;font-style:italic;line-height:19.6000003814697px;background-color:rgb(244,245,245)">Sir these were my options during installation (k-point parallelization)</span></font></div>
<div><font color="#000000"><span style="background-color:rgb(244,245,245)">
<div><font face="courier, courier new, monospace"><span style="font-size:14px;line-height:19.6000003814697px"><i>System: linuxif111</i></span></font></div>
<div><font face="courier, courier new, monospace"><span style="font-size:14px;line-height:19.6000003814697px"><i>Wien Version: WIEN2k_14.2</i></span></font></div>
<div>f90 compiler: ifort and C compiler icc</div>
<div><br>
</div>
</span></font></div>
<div><span style="background-color:rgb(244,245,245)"><font color="#000000" face="courier, courier new, monospace"><i>
<div style="font-size:14px;line-height:19.6000003814697px">Current settings:</div>
<div style="font-size:14px;line-height:19.6000003814697px"> O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback</div>
<div style="font-size:14px;line-height:19.6000003814697px"> F FFTW options: -DFFTW3 -/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/include</div>
<div style="font-size:14px;line-height:19.6000003814697px"> L Linker Flags: $(FOPT) -L/applic/compilers/intel/11.1/mkl/lib/em64t -pthread</div>
<div style="font-size:14px;line-height:19.6000003814697px"> P Preprocessor flags '-DParallel'</div>
<div style="font-size:14px;line-height:19.6000003814697px"> R R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread -lguide</div>
<div style="font-size:14px;line-height:19.6000003814697px"> FL FFTW_LIBS: -lfftw3_mpi -lfftw3 -L/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/lib</div>
<div style="font-size:14px;line-height:19.6000003814697px"><br>
</div>
<div style="font-size:14px;line-height:19.6000003814697px">parallel f90 compiler mpif90 FFTW3</div>
<div style="font-size:14px;line-height:19.6000003814697px"><i style="font-size:small;line-height:normal">
<div style="font-size:14px;line-height:19.6000003814697px;display:inline!important">
<i style="line-height:19.6000003814697px">
<div style="display:inline!important">
<div style="display:inline!important"> FFTW_LIB + FFTW_OPT : -lfftw3_mpi -lfftw3 -L/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/lib + </div>
</div>
</i><i style="line-height:19.6000003814697px">
<div style="display:inline!important">
<div style="display:inline!important"> -DFFTW3 -I/applic/compilers/intel/11.1/mpi/openmpi/1.6.3/applib2/FFTW3/3.3.4/double/include (already set)</div>
</div>
</i></div>
</i><br>
</div>
<div>
<div style="font-size:14px;line-height:19.6000003814697px"> RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 $(R_LIBS)</div>
<div style="font-size:14px;line-height:19.6000003814697px"> FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -Dmkl_scalapack -traceback</div>
<div style="font-size:14px;line-height:19.6000003814697px"> MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_</div>
<div style="font-size:14px;line-height:19.6000003814697px"><br>
</div>
<div style="font-size:14px;line-height:19.6000003814697px">and this is my job script</div>
<div>
<div><span style="font-size:14px;line-height:19.6000003814697px">#!/bin/bash</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">#$ -V</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">#$ -cwd</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">#$ -N FM-Pr</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">#$ -pe mpi_fu 47</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">#$ -q normal</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">#$ -R yes</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">#$ -l h_rt=48:00:00</span></div>
<div><i>
<div style="display:inline!important">
<div style="display:inline!important">
<div style="display:inline!important"><span style="font-size:14px;line-height:19.6000003814697px">echo "Got $NSLOTS slots."</span></div>
</div>
</div>
</i><br>
</div>
<div><i>
<div style="display:inline!important">
<div style="display:inline!important">
<div style="display:inline!important"><span style="font-size:14px;line-height:19.6000003814697px">cat $TMPDIR/machines</span></div>
</div>
</div>
</i><br>
</div>
<div><i>
<div style="display:inline!important">
<div style="display:inline!important">
<div style="display:inline!important"><span style="font-size:14px;line-height:19.6000003814697px"># enables $TMPDIR/rsh to catch rsh calls if available</span></div>
</div>
</div>
</i><br>
</div>
<div><span style="font-size:14px;line-height:19.6000003814697px">cd $SGE_O_WORKDIR</span></div>
<div><i>
<div style="display:inline!important">
<div style="display:inline!important">
<div style="display:inline!important"><span style="font-size:14px;line-height:19.6000003814697px">rm -f .machines</span></div>
</div>
</div>
</i><br>
</div>
<div><i>
<div style="display:inline!important">
<div style="display:inline!important">
<div style="display:inline!important"><span style="font-size:14px;line-height:19.6000003814697px">echo 'granularity:1' >>.machines</span></div>
</div>
</div>
</i><br>
</div>
<div><span style="font-size:14px;line-height:19.6000003814697px">echo 'extrafine:1' >>.machines</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">i=1</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">while ((i <= NSLOTS))</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">do</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">echo -n '1:' >>.machines</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">head -n $i $TMPDIR/machines |tail -n 1 >> .machines</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">((i=i+1))</span></div>
<div><span style="font-size:14px;line-height:19.6000003814697px">done</span></div>
<div><i>
<div style="display:inline!important">
<div style="display:inline!important">
<div style="display:inline!important"><span style="font-size:14px;line-height:19.6000003814697px">runsp_lapw -p -orb -i 1000 -ec 0.0001 -cc 0.001</span></div>
</div>
</div>
</i><br>
</div>
</div>
<div style="font-size:14px;line-height:19.6000003814697px">and sir I did <i style="line-height:19.6000003814697px">
<div style="display:inline!important">
<div style="display:inline!important">some calculations for Monolayer phosphorene previously, but face no problem like this during that calculation.</div>
</div>
</i></div>
<div style="font-size:14px;line-height:19.6000003814697px"><i style="line-height:19.6000003814697px">
<div style="display:inline!important">
<div style="display:inline!important">Best regards</div>
</div>
</i></div>
<div style="font-size:14px;line-height:19.6000003814697px"><i style="line-height:19.6000003814697px">
<div style="display:inline!important">
<div style="display:inline!important">Imran khan</div>
</div>
</i></div>
</div>
</i></font></span></div>
</div>
</div>
</blockquote></div>