<div dir="ltr">Dear all,<div><br></div><div>I have just spent some time making Wien2k run on my single machine running Ubuntu 20.04 with gfortran/gcc. Since I am not an expert, it was a trial and error, but it seems that I found a working combination (sadly, the default parameters didn't work for me). Maybe this will help someone. Here are the settings that did the job for me:</div><div><br></div><div><span style="font-family:monospace"><span style="color:rgb(0,0,0)"> M OpenMP switch: -fopenmp
</span><br> O Compiler options: -ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none
<br> L Linker Flags: $(FOPT) -L/usr/lib/x86_64-linux-gnu
<br> P Preprocessor flags '-DParallel'
<br> R R_LIBS (LAPACK+BLAS): -lblas -llapack -lpthread
<br> F FFTW options: -DFFTW3 -DFFTW_OMP -I/usr/include
<br> FFTW-LIBS: -L/usr/lib/x86_64-linux-gnu -lfftw3 -lfftw3_omp<br>
<br></span></div><div>where the FFTW options were:</div><div><br></div><div><span style="font-family:monospace"><span style="color:rgb(0,0,0)"> R FFTWROOT: /usr/
</span><br> V FFTW_VERSION: FFTW3
<br> L FFTW_LIB: lib/x86_64-linux-gnu
<br> N FFTW_LIBNAME: fftw3<br>
<br></span></div><div>Compiler versions:</div><div><span style="font-family:monospace"><span style="color:rgb(0,0,0)">$ gcc --version
</span><br>gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0<br>
</span><span style="font-family:monospace"><span style="color:rgb(0,0,0)">gfortran --version
</span><br>GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0<br>
<br></span></div><div>And I used the generic lapack and openblas packages provides by Ubuntu repos:</div><div><span style="font-family:monospace"><span style="color:rgb(24,178,24)">liblapack-dev</span><span style="color:rgb(0,0,0)">/focal,now 3.9.0-1build1 amd64 [installed]</span><br></span></div><div><span style="font-family:monospace"><span style="color:rgb(24,178,24)">liblapack3</span><span style="color:rgb(0,0,0)">/focal,now 3.9.0-1build1 amd64 [installed,automatic]</span><br></span><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><span style="font-family:monospace"><span style="color:rgb(24,178,24)">liblapack64-3</span><span style="color:rgb(0,0,0)">/focal,now 3.9.0-1build1 amd64 [installed,automatic]</span><br></span></div><span style="background-color:rgb(255,255,255)"><div style="color:rgb(68,68,68)"><span style="font-family:monospace"><span style="color:rgb(24,178,24)">liblapack64-dev</span><span style="color:rgb(0,0,0)">/focal,now 3.9.0-1build1 amd64 [installed]</span></span></div><div style="color:rgb(68,68,68)"><span style="font-family:monospace"><span style="color:rgb(0,0,0)"><br></span></span></div><div style=""><span style="font-family:monospace"><span style="color:rgb(24,178,24)">libblas-dev</span><span style="color:rgb(0,0,0)">/focal,now 3.9.0-1build1 amd64 [installed]</span></span><div style="color:rgb(68,68,68)"><span style="font-family:monospace;color:rgb(24,178,24)">libblas3</span><span style="font-family:monospace;color:rgb(0,0,0)">/focal,now 3.9.0-1build1 amd64 [installed,automatic]</span><span style="font-family:monospace"><br></span></div><div><span style="font-family:monospace"><span style="color:rgb(24,178,24)">libblas64-3</span><span style="color:rgb(0,0,0)">/focal,now 3.9.0-1build1 amd64 [installed,automatic]</span><br></span><span style="font-family:monospace"><span style="color:rgb(24,178,24)">libblas64-dev</span><span style="color:rgb(0,0,0)">/focal,now 3.9.0-1build1 amd64 [installed,automatic]</span><br></span></div></div><div style=""><span style="color:rgb(24,178,24);font-family:monospace"><br></span></div><div style=""><span style="color:rgb(24,178,24);font-family:monospace">libopenblas64-0</span><span style="color:rgb(0,0,0);font-family:monospace">/focal-updates,now 0.3.8+ds-1ubuntu0.20.04.1 amd64 [installed]</span><span style="color:rgb(68,68,68);font-family:monospace"><br></span></div><div style="color:rgb(68,68,68)"><span style="font-family:monospace"><span style="color:rgb(24,178,24)">libopenblas64-0-openmp</span><span style="color:rgb(0,0,0)">/focal-updates,now 0.3.8+ds-1ubuntu0.20.04.1 amd64 [installed]</span></span></div><div style="color:rgb(68,68,68)"><span style="font-family:monospace;color:rgb(24,178,24)">libopenblas64-0-pthread</span><span style="font-family:monospace;color:rgb(0,0,0)">/focal-updates,now 0.3.8+ds-1ubuntu0.20.04.1 amd64 [installed,automatic]</span><br></div><div style="color:rgb(68,68,68)"><span style="font-family:monospace"><span style="color:rgb(0,0,0)"><br></span></span></div><div style="color:rgb(68,68,68)"><span style="color:rgb(0,0,0)"><font face="arial, sans-serif">(I am not totally sure if I need all the libraries above, but certainly, with these, the compilation seems to work and I am able to run SCF cycles & Telnes calculations without errors :-)</font></span></div><div style="color:rgb(68,68,68)"><span style="color:rgb(0,0,0)"><font face="arial, sans-serif"><br></font></span></div><div style="color:rgb(68,68,68)"><span style="color:rgb(0,0,0)"><font face="arial, sans-serif">All the best,</font></span></div><div style="color:rgb(68,68,68)"><span style="color:rgb(0,0,0)"><font face="arial, sans-serif">David</font></span></div></span><span style="background-color:rgb(255,255,255)"><font color="#444444">---<br><b>Dr David Holec</b></font></span><div><i style="background-color:rgb(255,255,255)"><font color="#444444">Computational Materials Science group</font></i></div><div><span style="background-color:rgb(255,255,255)"><font color="#444444">Department of Materials Science<br>Montanuniversität Leoben<i><br></i></font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#444444"><br></font></span></div><div><i style="background-color:rgb(255,255,255)"><font color="#444444"><img src="https://docs.google.com/uc?export=download&id=1ckotMwDdxdBh15n7INYd0vppBJC4m3WF&revid=0BzAPFsUi1lR7b01FZnhQTWpZMUpuMVIvVE5mV3Zkdno3amZnPQ" width="64" height="96"><br></font></i></div><div><font color="#444444"><span style="background-color:rgb(255,255,255)"></span></font></div><div><span style="background-color:rgb(255,255,255)"><font color="#444444"><br>Franz-Josef-Strasse 18, A-8700 Leoben, Austria<br>tel. +43-(0)3842-4024211<br>fax. +43-(0)3842-4024202<br><a href="http://materials.unileoben.ac.at/" target="_blank">materials.unileoben.ac.at</a><br><a href="http://cms.unileoben.ac.at/" target="_blank">cms.unileoben.ac.at</a></font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#999999">________________________________</font></span></div><div><span style="background-color:rgb(255,255,255)"><font color="#999999">WHERE RESEARCH MEETS FUTURE</font></span></div></div></div></div></div></div>