<div dir="ltr">Dear all wien2k users,<div>Thankyou for your reply and guides.</div><div> > You need to link with the blacs library for openmpi. </div><div>I unsuccessfully recompiled wien2k by linking with the blacs library for openmpias “mkl_blacs_openmpi_lp64” due to gfortran errors. The video of this recompile is uploaded to a website which is available from: <u><font color="#0000ff"><a href="https://files.fm/u/zzwhjjj5q">https://files.fm/u/zzwhjjj5q</a></font></u> link. The SRC_lapw0/lapw1 compile.msg files are uploaded to: <u><font color="#0000ff"><a href="https://files.fm/u/zuwukxy8x">https://files.fm/u/zuwukxy8x</a></font></u>,<u><font color="#0000ff"> <a href="https://files.fm/u/cep4pvnvd">https://files.fm/u/cep4pvnvd</a></font></u>.</div><div>The openmpi and fftw of the cluster are compiled with gfortran. So I have also installed openmpi 4.1.0 and fftw3.3.9 in my home directory after loading ifort and icc with the following commands:</div><div>./configure--prefix=/home/users/mollabashi/expands/openmpi CC=icc F77=ifort FC=ifort--with-slurm --with-pmix --enable-shared --with-hwloc=internal </div><div>./configure--prefix=/home/users/mollabashi/expands/fftw MPICC=mpicc CC=icc F77=ifort --enable-mpi --enable-openmp --enable-shared </div><div>By this way, Wien2k compiled correctly as shown in the video in <u><font color="#0000ff"><a href="https://files.fm/u/rk3vfqv5g">https://files.fm/u/rk3vfqv5g</a></font></u> link. But mpi run does not run due to the error about openmpi as in: <u><font color="#0000ff"><a href="https://files.fm/u/tcz2fvwpg">https://files.fm/u/tcz2fvwpg</a></font></u>. The .bashrc, submit.sh and slurm.out filesare in <u><font color="#0000ff"><a href="https://files.fm/u/dnrrwqguy">https://files.fm/u/dnrrwqguy</a></font></u> link.</div><div>Would you please guide me how to solve the gfortran errors?<br>Should I install openmpi with another configuration to solve the slurm error of mpi calculation?<br>Sincerely yours, </div><div>Leila<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 6, 2021 at 9:44 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">Peter beat me to the response -- please do as he says and move stepwise forward, posting single steps if they fail.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, May 6, 2021 at 10:38 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Once the blacs problem has been fixed, the next step is to run lapw0 in <br>
sequential and parallel mode.<br>
<br>
Add:<br>
<br>
x lapw0 and check the case.output0 and case.scf0 files (copy them to <br>
a different name) as well as the message from the queuing system.<br>
<br>
add: mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def<br>
and check the messages and compare the results with the previous <br>
sequential run.<br>
<br>
And finally:<br>
create a .machines file with:<br>
lapw0:localhost:4<br>
<br>
and execute<br>
x lapw0 -p<br>
<br>
-------------<br>
The same thing could be made with lapw1<br>
<br><br></blockquote></div>-- <br><div dir="ltr"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert <span style="font-family:Arial,Helvetica,sans-serif;font-size:12.8px">Szent-</span><span style="font-family:Arial,Helvetica,sans-serif;font-size:small;color:rgb(34,34,34)">Györgyi</span></div></div></div></div>
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