<div dir="auto"><div>I think you should ask your sysadmin. They are responsible for what is in each module, that is not something setup within the Wien2k code.</div><div><br></div><div data-smartmail="gmail_signature">___<br>Emeritus Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Sat, Apr 5, 2025, 13:08 Francisco Garcia <<a href="mailto:garcia.ff.000@gmail.com">garcia.ff.000@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>Dear Users,</b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b><br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>I keep getting the following error in the CRAY compilation of WIEN2k (this occurs in routines which require FFTW such as lapw0, lapw1, etc.):</b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> <u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>Error:<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>Version FFTW3 of fftw is not compatible with craype/2.x.<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>If fftw/FFTW3 is not required:<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>'module swap fftw fftw/<a href="http://3.3.0.4/" style="color:rgb(17,85,204)" target="_blank" rel="noreferrer">3.3.0.4</a><span> </span>(or newer)'.</b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b><br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b><br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>I find the error surprising because I am using the latest version of FFTW3 (version 3.3.10.6). <br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b><br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>Any suggestions on how to fix this problem would be appreciated.</b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b><br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b><br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>Below are my important compilation details.<br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b><br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b><br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>module swap PrgEnv-cray/8.5.0 PrgEnv-intel/8.5.0</b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>module load cray-mpich/8.1.28<br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>module load intel-oneapi/2023.2.0</b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>module load intel-mkl/2023.2.0</b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>module load cray-fftw/<a href="http://3.3.10.6" target="_blank" rel="noreferrer">3.3.10.6</a></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>Fortran MPI compiler: ftn</b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>C compiler: cc<br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>FFTW3 version: 3.3.10.6<br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b><br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b><br></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b>Current settings:</b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> M OpenMP switch: -qopenmp<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> O Compiler options: -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> P Preprocessor flags '-DParallel'<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> F FFTW options: -DFFTW3 -DFFTW_OMP -I/opt/cray/pe/fftw/<a href="http://3.3.10.6/x86_rome/include" style="color:rgb(17,85,204)" target="_blank" rel="noreferrer">3.3.10.6/x86_rome/include</a><u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> FFTW-LIBS: -L/opt/cray/pe/fftw/<a href="http://3.3.10.6/x86_rome/lib" style="color:rgb(17,85,204)" target="_blank" rel="noreferrer">3.3.10.6/x86_rome/lib</a><span> </span>-lfftw3 -lfftw3_omp<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> FFTW-PLIBS: -lfftw3_mpi<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> X LIBX options:<u></u><u></u></b></p><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;word-spacing:0px;white-space:normal;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><b> LIBXC-LIBS:<u></u><u></u></b></p></div>
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