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<p class="MsoNormal"><span style="" lang="EN-GB">Dear WIEN2K
users<o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="EN-GB"><o:p></o:p>I am trying
to run WIEN2K_09.1 compiled with /opt/intel/mpich-1.2.5.3/bin/mpif90<span
style=""> </span>+<span style=""> </span>/opt/intel/mkl/10.0.1.014/lib/em64t.
on a cluster of dual core AMD Opteron processors. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="EN-GB">Here are
the details:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="EN-GB">O<span style=""> </span>Compiler
options:<span style=""> </span>-FR -mp1 -w -prec_div -pc80 -pad
-ip
-DINTEL_VML<o:p></o:p><br>
<span style=""></span></span> L<span style="">
</span>Linker Flags:<span style=""> </span>$(FOPT)
-L/opt/intel/mkl/10.0.1.014/lib/em64t<o:p></o:p><br>
<span style=""> </span><span style="" lang="EN-GB">P<span style="">
</span>Preprocessor flags<span style="">
</span>'-DParallel'<o:p></o:p><br>
<span style=""></span>R<span style="">
</span>R_LIB (LAPACK+BLAS):<span style=""> </span>-Bstatic
-lmkl_lapack -lmkl_em64t -lguide -Bdynamic –lpthread<o:p><br>
</o:p>RP<span style=""> </span>RP_LIB(SCALAPACK+PBLAS):
-L/opt/intel/mkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64
-lmkl_blacs_lp64
-lmkl_core -lmkl_intel_lp64 -lmkl_solver_lp64_sequential -lmkl_em64t
-lmkl_sequential -lmkl_intel_thread -lmkl_lapack -lmkl_cdft
-lmkl_cdft_core
-lmkl_solver_lp64 -lguide -lpthread -L/home/kakhaber/fftw-2.1.5/lib/
-lfftw_mpi
-lfftw<o:p></o:p><br>
FP<span style=""> </span>FPOPT(par.comp.options): $(FOPT)<o:p></o:p><br>
MP<span style=""> </span>MPIRUN commando<span style=""> </span>:
/opt/intel/mpich-1.2.5.3/bin/ mpirun <span style=""> </span>-np _NP_
-machinefile _HOSTS_ _EXEC_<o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="EN-GB"><o:p></o:p>The
compilation was OK, without any errors or warnings.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="" lang="EN-GB"><o:p></o:p>If I know
correctly,
usually the MPI -parallelization is more problematic then k-point
parallelization. In my case the MPI-parallel job (but with one k-point)
runs successfully,
but the k-point parallel job with 4 k-point gives the error:<o:p></o:p></span></p>
<pre><span style="" lang="EN-GB">/home/kakhaber/WIEN2K_09/lapw1cpara -c lapw1.def<span
style=""> </span>failed.<o:p></o:p></span></pre>
<pre><span style="" lang="EN-GB">Here is my .machines file:<o:p></o:p></span></pre>
<pre><span style="" lang="EN-GB">granularity:1<o:p></o:p>
1:node138<o:p></o:p>
1:node130<o:p></o:p>
1:node126<o:p></o:p>
1:node120<o:p></o:p></span></pre>
<pre><span style="" lang="EN-GB"><o:p>
</o:p>Some additional information that may be helpful:<o:p></o:p></span></pre>
<pre><span style="" lang="EN-GB">I also tried WIEN2K_08.1 compiled with the same options (except of fftw, of course). In this case MPI-parallel job crashed.
The k-point parallel job seemed to work, but I found out that all processes were running on a master node, while all other nodes were essentially idle.
I found in mailing list that the solution might be the –nolocal option in mpirun command, but the result was the same. <o:p></o:p></span></pre>
<pre><span style="" lang="EN-GB"><o:p></o:p>I will be extremely thankful for any suggestion. <o:p></o:p></span></pre>
<pre><span style="" lang="EN-GB"><o:p></o:p>Kakhaber Jandieri<o:p></o:p></span></pre>
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