<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Inlined response and questions</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, May 2, 2021 at 2:19 PM leila mollabashi <<a href="mailto:le.mollabashi@gmail.com">le.mollabashi@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"><p class="MsoNormal" style="line-height:12.65pt;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">Dear Prof.
Peter Blaha and WIEN2k users,</span></p>

<p class="MsoNormal" style="line-height:12.65pt;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">Now I have loaded the openmpi/4.1.0
and compiled Wine2k. The admin told me that I can use your script in ></span><a href="https://urldefense.com/v3/__http://www.wien2k.at/reg_user/faq/slurm.job__;!!Dq0X2DkFhyF93HkjWTBQKhk!G_67ZheBzKx4rn9SJ-7AOPNV2M9DFC6mHQ4b1S_sPZITO1RwQsLYLGNWwENJJwPKlowiXQ$" style="color:blue" target="_blank"><span style="font-size:12pt;font-family:"Times New Roman",serif">http://www.wien2k.at/reg_user/faq/slurm.job</span></a><span style="font-size:12pt;font-family:"Times New Roman",serif"> . I added
this lines to it too:</span></p>

<p class="MsoNormal" style="line-height:12.65pt;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif;color:rgb(192,80,77)">module load openmpi/4.1.0_gcc620</span></p>

<p class="MsoNormal" style="line-height:12.65pt;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif;color:rgb(192,80,77)">module load ifort</span></p>

<p class="MsoNormal" style="line-height:12.65pt;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif;color:rgb(192,80,77)">module load mkl</span></p>

<p class="MsoNormal" style="line-height:12.65pt;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">but this error happened “<span style="color:rgb(192,80,77)">bash: mpirun: command not found</span>”.</span></p></div></blockquote><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">The error is exactly what it says -- mpirun not found. This has something to do with the modules, almost certainly the openmpi one. You need to find where mpirun is on your system, and ensure that it is in your PATH. This is an issue with your OS, not Wien2k. However...</span></div><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"></span> </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">

<p class="MsoNormal" style="line-height:12.65pt;margin:0cm 0cm 10pt;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-size:12pt;font-family:"Times New Roman",serif">In an interactive mode “<span style="color:rgb(31,73,125)">x lapw0 –p”</span> and “<span style="color:rgb(31,73,125)">x lapw2 –p</span>” are executed MPI but
“<span style="color:rgb(31,73,125)">x lapw1 –p</span>” is stoped
with following error:</span></p>

<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(192,80,77)">w2k_dispatch_signal():
received: Segmentation fault</span></p></div></blockquote><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">Is this mpi mode? None of lapw0/1/2 can work in true parallel without mpirun, so there is something major wrong here. I doubt that anything really executed properly. For certain you cannot run lapw2 without first running lapw1.</span> <span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">What is your .machines file? what is the content of the error files? (cat *.error).</span></div><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></span></div><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">First do "x lapw0 -p", send the .machines file and the last few lines of your *.output0*. Then we can confirm if that worked right, did not or what.<br></span></div><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></span></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">

<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,sans-serif"><span style="color:rgb(192,80,77)">--------------------------------------------------------------------------</span></p>

<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif">I noticed that the FFTW3 and OpenMPI installed on the cluster are
both compiled by gfortan. But I have compiled WIEN2k by intel ifort. I am not
sure whether the problem originates from this inconsistency between gfortan and
ifort.</span></p></div></blockquote><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">Almost everything in FFTW3 and OpenMPI is in fact c. Assuming that you used gcc there should be no problem. In general there should be no problem.</span></div><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"></span> </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">

<p class="MsoNormal" style="margin:0cm 0cm 10pt;line-height:115%;font-size:11pt;font-family:Calibri,sans-serif"><span style="font-family:"Times New Roman",serif">I have checked that lapw1 has compiled correctly.</span></p></div></blockquote><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">How? Do you mean that there are no error messages?</span></div><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"></span> </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">

<pre style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 0.0001pt;font-size:10pt;font-family:Consolas"><span style="font-family:"Times New Roman",serif">Sincerely yours,</span></pre><pre style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 0.0001pt;font-size:10pt;font-family:Consolas"><span style="font-family:"Times New Roman",serif">Leila</span></pre></div><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br><br></blockquote></div></blockquote></div></div>