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<p class="MsoNormal"><span style="font-size:11.0pt">Dear WIEN2K community, <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> I am a new user of WIEN2K, and just compiled it using the following options:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p></o:p></span></p>
<p class="p1"><span class="s1">current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:OMP_SWITCH:-qopenmp</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:DPARALLEL:'-DParallel'</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:FFTWROOT:/home/ec2-user/FFTW338/</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:FFTW_VERSION:FFTW3</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:FFTW_LIB:lib</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:FFTW_LIBNAME:fftw3</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:LIBXCROOT:</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:LIBXC_FORTRAN:</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:LIBXC_LIBNAME:</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:LIBXC_LIBDNAME:</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:SCALAPACKROOT:$(MKLROOT)/lib/</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:SCALAPACK_LIBNAME:mkl_scalapack_lp64</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:BLACSROOT:$(MKLROOT)/lib/</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:BLACS_LIBNAME:mkl_blacs_intelmpi_lp64</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:ELPAROOT:</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:ELPA_VERSION:</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:ELPA_LIB:</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:ELPA_LIBNAME:</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:MPIRUN:srun -K -N_nodes_ -n_NP_ -r_offset_ _PINNING_ _EXEC_</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:CORES_PER_NODE:1</span><o:p></o:p></p>
<p class="p1"><span class="s1">current:MKL_TARGET_ARCH:intel64</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="p1"><span class="s1">setenv TASKSET "no"</span><o:p></o:p></p>
<p class="p1"><span class="s1">if ( ! $?USE_REMOTE ) setenv USE_REMOTE 1</span><o:p></o:p></p>
<p class="p1"><span class="s1">if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0</span><o:p></o:p></p>
<p class="p1"><span class="s1">setenv WIEN_GRANULARITY 1</span><o:p></o:p></p>
<p class="p1"><span class="s1">setenv DELAY 0.1</span><o:p></o:p></p>
<p class="p1"><span class="s1">setenv SLEEPY 1</span><o:p></o:p></p>
<p class="p1"><span class="s1">setenv WIEN_MPIRUN "srun -K -N_nodes_ -n_NP_ -r_offset_ _PINNING_ _EXEC_"</span><o:p></o:p></p>
<p class="p1"><span class="s1">if ( ! $?CORES_PER_NODE) setenv CORES_PER_NODE</span><span class="apple-converted-space">
</span><span class="s1">1</span><o:p></o:p></p>
<p class="p1"><span class="s1"># if ( ! $?PINNING_COMMAND) setenv PINNING_COMMAND "--cpu_bind=map_cpu:"</span><o:p></o:p></p>
<p class="p1"><span class="s1"># if ( ! $?PINNING_LIST ) setenv PINNING_LIST "0,8,1,9,2,10,3,11,4,12,5,13,6,14,7,15"</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> Then, I ran a k-point parallelization with the .machines file below, and it worked perfectly:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> granularity:1<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">1:machine1<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">2:machine2<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">extrafine:1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> But, when I tried to parallelize it over MPI with the new .machines file:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> granularity:1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> 1:machine1 machine2<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">extrafine:1<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">lapw1 crashed with the error message as<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">** Error in Parallel LAPW1<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">**. LAPW1 STOPPED<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">** check ERROR FILES!<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt"> SEP INFO = -21<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">‘SECLR4’. -SYEVX (Scalapack/LAPACK) failed
<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">Although I understand that the 21st parameter of the SYEVX subroutine is incorrect, I am not sure how to fix the problem. I actually have linked WIEN2K with NETLIB’s SCALAPACK/LAPACK/BLAS
instead of MKL. But the same error appeared again. <o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-indent:9.75pt"><span style="font-size:11.0pt">Please help me out. Thanks.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Hanning Chen, Ph.D.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Department of Chemistry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">American University<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Washington, DC 20016<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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